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

• ChemBase编号: 654723
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1(C(=O)CCC(C(=O)N(CC2(CO)CCC2)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: OCC1(CCC1)CN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H27ClN2O3/c1-22(13-20(14-24)9-2-10-20)19(26)16-5-8-18(25)23(12-16)11-15-3-6-17(21)7-4-15/h3-4,6-7,16,24H,2,5,8-14H2,1H3
• InChIKey: VLMLBZVKRDHZDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-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): 1.7585891
• LogD (pH = 7.4): 1.7585903
• Log P: 1.7585903
• 摩尔折射率: 101.5903 cm^3
• 极化性: 39.57463 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6