1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 769811
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N1(C(=O)CCC(C(=O)N(CCOc2ccccc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C23H27ClN2O3/c1-25(15-16-29-21-5-3-2-4-6-21)23(28)19-9-12-22(27)26(17-19)14-13-18-7-10-20(24)11-8-18/h2-8,10-11,19H,9,12-17H2,1H3
• InChIKey: AYFRXAOXLAIQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-methyl-6-oxo-N-(2-phenoxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3689253
• LogD (pH = 7.4): 3.3689256
• Log P: 3.3689256
• 摩尔折射率: 114.1817 cm^3
• 极化性: 44.410458 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8