N-(diphenylmethyl)-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 645808
• 分子式: C26H25FN2O2
• 平均质量: 416.4873032
• 单一同位素质量: 416.19000627
• SMILES: N1(C(=O)CCC(C(=O)NC(c2ccccc2)c2ccccc2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H25FN2O2/c27-23-14-8-7-13-21(23)17-29-18-22(15-16-24(29)30)26(31)28-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,22,25H,15-18H2,(H,28,31)
• InChIKey: FLAHOTKHEASSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(diphenylmethyl)-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-(diphenylmethyl)-1-[(2-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-(diphenylmethyl)-1-(2-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.737141
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.259909
• LogD (pH = 7.4): 4.2599072
• Log P: 4.259909
• 摩尔折射率: 118.2848 cm^3
• 极化性: 45.575775 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.4
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6