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

• ChemBase编号: 518306
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: C(=O)(N1CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C25H24FN3O3/c1-32-24-22(8-3-13-27-24)25(31)29-14-4-6-19(16-29)23(30)28-21-7-2-5-18(15-21)17-9-11-20(26)12-10-17/h2-3,5,7-13,15,19H,4,6,14,16H2,1H3,(H,28,30)
• InChIKey: XLJYTRYBYIPCFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9435356
• LogD (pH = 7.4): 3.9435985
• Log P: 3.9435995
• 摩尔折射率: 121.4074 cm^3
• 极化性: 46.489998 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.89
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4