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

• ChemBase编号: 606197
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: N1(C(=O)CCC(C(=O)NC2CCC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NC1CCC1
• InChI: InChI=1S/C17H21ClN2O2/c18-14-7-4-12(5-8-14)10-20-11-13(6-9-16(20)21)17(22)19-15-2-1-3-15/h4-5,7-8,13,15H,1-3,6,9-11H2,(H,19,22)
• InChIKey: ZLPBJAWTIYFSCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.850338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1226716
• LogD (pH = 7.4): 2.1226718
• Log P: 2.1226718
• 摩尔折射率: 85.79 cm^3
• 极化性: 33.422245 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4