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ethyl 4-[(4-{[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
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ChemBase ID:
410206
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Molecular Formular:
C28H38N4O5
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Molecular Mass:
510.62512
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Monoisotopic Mass:
510.28422034
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SMILES and InChIs
SMILES:
c1(C(=O)N2CC(COc3ccc(CN4CCN(C(=O)OCC)CC4)cc3)CCC2)c(=O)[nH]c(c(c1)C)C
Canonical SMILES:
CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
InChI:
InChI=1S/C28H38N4O5/c1-4-36-28(35)31-14-12-30(13-15-31)17-22-7-9-24(10-8-22)37-19-23-6-5-11-32(18-23)27(34)25-16-20(2)21(3)29-26(25)33/h7-10,16,23H,4-6,11-15,17-19H2,1-3H3,(H,29,33)
InChIKey:
PPEAIVRYJBJMFN-UHFFFAOYSA-N
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Cite this record
CBID:410206 http://www.chembase.cn/molecule-410206.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 4-[(4-{[1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
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IUPAC Traditional name
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ethyl 4-[(4-{[1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
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Synonyms
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ethyl 4-[4-({1-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.002638
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.76518714
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LogD (pH = 7.4)
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1.7803551
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Log P
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1.835827
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Molar Refractivity
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143.7759 cm3
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Polarizability
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54.708008 Å3
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Polar Surface Area
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91.42 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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H Acceptors
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6
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H Donor
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1
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Log P
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2.89
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LOG S
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-6.03
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Polar Surface Area
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95.18 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent