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

• ChemBase编号: 728576
• 分子式: C22H24ClFN2O2
• 平均质量: 402.8895632
• 单一同位素质量: 402.15103392
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c(Cl)cccc2)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N(Cc1ccccc1Cl)C
• InChI: InChI=1S/C22H24ClFN2O2/c1-25(14-17-6-2-3-8-20(17)23)22(28)18-9-10-21(27)26(15-18)12-11-16-5-4-7-19(24)13-16/h2-8,13,18H,9-12,14-15H2,1H3
• InChIKey: FCALKQNLQXKQNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5920508
• LogD (pH = 7.4): 3.592051
• Log P: 3.592051
• 摩尔折射率: 108.4585 cm^3
• 极化性: 41.565674 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.85
• LOG S: -4.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6