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N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
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ChemBase ID:
340527
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Molecular Formular:
C27H37N3O3
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Molecular Mass:
451.60098
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Monoisotopic Mass:
451.28349206
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SMILES and InChIs
SMILES:
N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCC2OCCOC2)CC1
Canonical SMILES:
O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1OCCOC1)CCCCc1ccccc1
InChI:
InChI=1S/C27H37N3O3/c31-27(9-5-4-8-22-6-2-1-3-7-22)29-24-10-12-25(13-11-24)30-16-14-23(15-17-30)28-20-26-21-32-18-19-33-26/h1-3,6-7,10-13,23,26,28H,4-5,8-9,14-21H2,(H,29,31)
InChIKey:
XDOCAHLMGXWFIJ-UHFFFAOYSA-N
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Cite this record
CBID:340527 http://www.chembase.cn/molecule-340527.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
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IUPAC Traditional name
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N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-5-phenylpentanamide
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Synonyms
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N-(4-{4-[(1,4-dioxan-2-ylmethyl)amino]-1-piperidinyl}phenyl)-5-phenylpentanamide
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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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15.799845
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.7204533
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LogD (pH = 7.4)
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1.6529561
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Log P
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3.925095
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Molar Refractivity
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133.8191 cm3
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Polarizability
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51.261765 Å3
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Polar Surface Area
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62.83 Å2
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Rotatable Bonds
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10
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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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2
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Log P
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3.48
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LOG S
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-5.62
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Polar Surface Area
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62.83 Å2
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Rotatable Bonds
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10
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent