1-cycloheptyl-N-[(2,5-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 396210
• Molecular Formular: C20H26F2N2O2
• Molecular Mass: 364.4294464
• Monoisotopic Mass: 364.19623452
• SMILES: N1(CC(C(=O)NCc2c(ccc(c2)F)F)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cc(F)ccc1F
• InChI: InChI=1S/C20H26F2N2O2/c21-16-8-9-18(22)15(11-16)12-23-20(26)14-7-10-19(25)24(13-14)17-5-3-1-2-4-6-17/h8-9,11,14,17H,1-7,10,12-13H2,(H,23,26)
• InChIKey: HNGFVSYZNYVHPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-N-[(2,5-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-cycloheptyl-N-[(2,5-difluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-cycloheptyl-N-(2,5-difluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.288922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1377368
• LogD (pH = 7.4): 3.137737
• Log P: 3.137737
• Molar Refractivity: 95.221 cm^3
• Polarizability: 36.450188 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.75
• LOG S: -4.57
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4