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

• ChemBase编号: 475983
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c(F)cccc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCc1ccccc1F
• InChI: InChI=1S/C21H22F2N2O2/c22-18-7-3-1-5-15(18)11-12-24-21(27)17-9-10-20(26)25(14-17)13-16-6-2-4-8-19(16)23/h1-8,17H,9-14H2,(H,24,27)
• InChIKey: GKPKDSJOVYHVIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.907032
• LogD (pH = 7.4): 2.907032
• Log P: 2.9070323
• 摩尔折射率: 98.9734 cm^3
• 极化性: 37.534653 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: 2.89
• LOG S: -4.45
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6