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N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-phenoxypropanamide
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ChemBase ID:
420271
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Molecular Formular:
C20H25N3O3
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Molecular Mass:
355.4308
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Monoisotopic Mass:
355.18959168
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SMILES and InChIs
SMILES:
N1(c2c(CNC(=O)CCOc3ccccc3)cccn2)CC(O)CCC1
Canonical SMILES:
OC1CCCN(C1)c1ncccc1CNC(=O)CCOc1ccccc1
InChI:
InChI=1S/C20H25N3O3/c24-17-7-5-12-23(15-17)20-16(6-4-11-21-20)14-22-19(25)10-13-26-18-8-2-1-3-9-18/h1-4,6,8-9,11,17,24H,5,7,10,12-15H2,(H,22,25)
InChIKey:
HEFNKNCRCKRKOD-UHFFFAOYSA-N
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Cite this record
CBID:420271 http://www.chembase.cn/molecule-420271.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-phenoxypropanamide
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IUPAC Traditional name
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N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-3-phenoxypropanamide
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Synonyms
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N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-3-phenoxypropanamide
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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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14.73453
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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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1.252231
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LogD (pH = 7.4)
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1.9090469
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Log P
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1.9320687
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Molar Refractivity
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100.7254 cm3
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Polarizability
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38.512688 Å3
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Polar Surface Area
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74.69 Å2
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Rotatable Bonds
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7
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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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2.02
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LOG S
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-3.97
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Polar Surface Area
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74.69 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent