N-[3-(4-fluorophenyl)phenyl]-1-[3-(pyridin-2-yl)propanoyl]piperidine-3-carboxamide

• ChemBase编号: 352095
• 分子式: C26H26FN3O2
• 平均质量: 431.5019432
• 单一同位素质量: 431.20090531
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1ccccn1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C26H26FN3O2/c27-22-11-9-19(10-12-22)20-5-3-8-24(17-20)29-26(32)21-6-4-16-30(18-21)25(31)14-13-23-7-1-2-15-28-23/h1-3,5,7-12,15,17,21H,4,6,13-14,16,18H2,(H,29,32)
• InChIKey: KJNZBJQUURRMSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835087
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7593036
• LogD (pH = 7.4): 3.8048477
• Log P: 3.805463
• 摩尔折射率: 122.8593 cm^3
• 极化性: 47.86534 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.59
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6