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N-(2H-1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
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ChemBase ID:
323485
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Molecular Formular:
C21H19F3N2O4
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Molecular Mass:
420.3817696
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Monoisotopic Mass:
420.12969176
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SMILES and InChIs
SMILES:
C(=O)(N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1)Nc1cc2c(OCO2)cc1
Canonical SMILES:
O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)Nc1ccc2c(c1)OCO2
InChI:
InChI=1S/C21H19F3N2O4/c22-21(23,24)15-5-3-13(4-6-15)19(27)14-2-1-9-26(11-14)20(28)25-16-7-8-17-18(10-16)30-12-29-17/h3-8,10,14H,1-2,9,11-12H2,(H,25,28)
InChIKey:
OUMWDODHQQFTBC-UHFFFAOYSA-N
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Cite this record
CBID:323485 http://www.chembase.cn/molecule-323485.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2H-1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
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IUPAC Traditional name
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N-(2H-1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
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Synonyms
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N-1,3-benzodioxol-5-yl-3-[4-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide
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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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13.481105
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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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LogD (pH = 5.5)
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3.8091018
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LogD (pH = 7.4)
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3.8091016
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Log P
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3.8091018
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Molar Refractivity
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103.1767 cm3
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Polarizability
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38.102444 Å3
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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4
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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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3.71
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LOG S
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-5.67
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Polar Surface Area
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67.87 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent