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

• ChemBase编号: 387065
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1(CC(C(=O)NCCc2cc(Cl)ccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c20-16-5-3-4-14(12-16)10-11-21-19(24)15-8-9-18(23)22(13-15)17-6-1-2-7-17/h3-5,12,15,17H,1-2,6-11,13H2,(H,21,24)
• InChIKey: RIVVTLUCGYAHSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.098816
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8559015
• LogD (pH = 7.4): 2.8559017
• Log P: 2.8559017
• 摩尔折射率: 95.146 cm^3
• 极化性: 37.098606 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: 3.23
• LOG S: -4.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5