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N-[(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide
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ChemBase ID:
410255
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Molecular Formular:
C23H28F2N2O2
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Molecular Mass:
402.4774264
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Monoisotopic Mass:
402.21188459
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SMILES and InChIs
SMILES:
N1(Cc2c(OC(F)F)cccc2)CC(CNC(=O)CCc2ccccc2)CCC1
Canonical SMILES:
O=C(CCc1ccccc1)NCC1CCCN(C1)Cc1ccccc1OC(F)F
InChI:
InChI=1S/C23H28F2N2O2/c24-23(25)29-21-11-5-4-10-20(21)17-27-14-6-9-19(16-27)15-26-22(28)13-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,19,23H,6,9,12-17H2,(H,26,28)
InChIKey:
SUIIKFLFUGBNTI-UHFFFAOYSA-N
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Cite this record
CBID:410255 http://www.chembase.cn/molecule-410255.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide
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IUPAC Traditional name
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N-[(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide
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Synonyms
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N-({1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}methyl)-3-phenylpropanamide
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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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15.415077
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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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2.262474
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LogD (pH = 7.4)
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3.9821103
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Log P
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4.49482
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Molar Refractivity
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109.9405 cm3
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Polarizability
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42.24673 Å3
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Polar Surface Area
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41.57 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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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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Log P
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3.85
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LOG S
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-4.95
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Polar Surface Area
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41.57 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent