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

• ChemBase编号: 784992
• 分子式: C18H23ClN2O2
• 平均质量: 334.84042
• 单一同位素质量: 334.14480567
• SMILES: N1(C(=O)CCC(C(=O)NC2CCC2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NC1CCC1
• InChI: InChI=1S/C18H23ClN2O2/c19-15-7-4-13(5-8-15)10-11-21-12-14(6-9-17(21)22)18(23)20-16-2-1-3-16/h4-5,7-8,14,16H,1-3,6,9-12H2,(H,20,23)
• InChIKey: GEFMMOLQUVYUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.290526
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4113328
• LogD (pH = 7.4): 2.411333
• Log P: 2.411333
• 摩尔折射率: 90.545 cm^3
• 极化性: 35.260757 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.59
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5