N-[3-(4-fluorophenyl)phenyl]-1-(1-methylcyclopropanecarbonyl)piperidine-3-carboxamide

• ChemBase编号: 378002
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: N1(C(=O)C2(CC2)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1(C)CC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN2O2/c1-23(11-12-23)22(28)26-13-3-5-18(15-26)21(27)25-20-6-2-4-17(14-20)16-7-9-19(24)10-8-16/h2,4,6-10,14,18H,3,5,11-13,15H2,1H3,(H,25,27)
• InChIKey: BMHHMCULNGKHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(1-methylcyclopropanecarbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(1-methylcyclopropanecarbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(1-methylcyclopropyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.206121
• LogD (pH = 7.4): 4.2061214
• Log P: 4.2061214
• 摩尔折射率: 108.0173 cm^3
• 极化性: 42.1224 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4