N-(2H-1,3-benzodioxol-5-yl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase编号: 405586
• 分子式: C26H23FN2O4
• 平均质量: 446.4702232
• 单一同位素质量: 446.16418545
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H23FN2O4/c27-22-13-18(8-10-21(22)17-5-2-1-3-6-17)25(30)19-7-4-12-29(15-19)26(31)28-20-9-11-23-24(14-20)33-16-32-23/h1-3,5-6,8-11,13-14,19H,4,7,12,15-16H2,(H,28,31)
• InChIKey: XKNLUDGZWMUROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-3-(3-fluoro-4-phenylbenzoyl)piperidine-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.480889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.721181
• LogD (pH = 7.4): 4.7211804
• Log P: 4.721181
• 摩尔折射率: 122.5556 cm^3
• 极化性: 47.531536 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.48
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4