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ethyl 4-{methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidine-1-carboxylate
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ChemBase ID:
360195
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Molecular Formular:
C18H26N4O2
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Molecular Mass:
330.42464
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Monoisotopic Mass:
330.20557609
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SMILES and InChIs
SMILES:
n1c([nH]c2c1cc(cc2)C)CN(C1CCN(C(=O)OCC)CC1)C
Canonical SMILES:
CCOC(=O)N1CCC(CC1)N(Cc1nc2c([nH]1)ccc(c2)C)C
InChI:
InChI=1S/C18H26N4O2/c1-4-24-18(23)22-9-7-14(8-10-22)21(3)12-17-19-15-6-5-13(2)11-16(15)20-17/h5-6,11,14H,4,7-10,12H2,1-3H3,(H,19,20)
InChIKey:
KDANTPPRRMHUAN-UHFFFAOYSA-N
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Cite this record
CBID:360195 http://www.chembase.cn/molecule-360195.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 4-{methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidine-1-carboxylate
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IUPAC Traditional name
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ethyl 4-{methyl[(5-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidine-1-carboxylate
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Synonyms
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ethyl 4-{methyl[(5-methyl-1H-benzimidazol-2-yl)methyl]amino}piperidine-1-carboxylate
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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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11.75085
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.40365088
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LogD (pH = 7.4)
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1.3463852
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Log P
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2.0172882
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Molar Refractivity
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93.9739 cm3
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Polarizability
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37.51978 Å3
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Polar Surface Area
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61.46 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.73
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LOG S
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-2.94
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Polar Surface Area
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61.46 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent