1-[(4-chlorophenyl)methyl]-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 490846
• 分子式: C23H27ClN2O3
• 平均质量: 414.92508
• 单一同位素质量: 414.17102041
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCc1ccc(cc1)OC)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c1-29-21-11-6-17(7-12-21)3-2-14-25-23(28)19-8-13-22(27)26(16-19)15-18-4-9-20(24)10-5-18/h4-7,9-12,19H,2-3,8,13-16H2,1H3,(H,25,28)
• InChIKey: COMNGMGBNUAHKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[3-(4-methoxyphenyl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[3-(4-methoxyphenyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.0111685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5125701
• LogD (pH = 7.4): 3.5125704
• Log P: 3.5125704
• 摩尔折射率: 114.4096 cm^3
• 极化性: 44.405952 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.62
• LOG S: -4.91
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7