1-[2-(4-chlorophenyl)ethyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 835014
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: N1(C(=O)CCC(C(=O)N(CC2(CO)CCC2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H29ClN2O3/c1-23(14-21(15-25)10-2-11-21)20(27)17-5-8-19(26)24(13-17)12-9-16-3-6-18(22)7-4-16/h3-4,6-7,17,25H,2,5,8-15H2,1H3
• InChIKey: XSQYBNDFAXPAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.070536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0472503
• LogD (pH = 7.4): 2.0472515
• Log P: 2.0472515
• 摩尔折射率: 106.3453 cm^3
• 极化性: 41.412617 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.73
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7