N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 561310
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: N1(C(=O)c2nc(ccc2)C)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccc(n1)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H24FN3O2/c1-17-5-2-9-23(27-17)25(31)29-14-4-7-20(16-29)24(30)28-22-8-3-6-19(15-22)18-10-12-21(26)13-11-18/h2-3,5-6,8-13,15,20H,4,7,14,16H2,1H3,(H,28,30)
• InChIKey: XABMZCNTBJDLMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-[(6-methyl-2-pyridinyl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.023946
• LogD (pH = 7.4): 4.0240326
• Log P: 4.0240335
• 摩尔折射率: 118.8502 cm^3
• 极化性: 45.73423 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -7.03
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4