1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 779127
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccncc2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1ccncc1
• InChI: InChI=1S/C20H22ClN3O2/c21-18-4-1-15(2-5-18)9-12-24-14-17(3-6-19(24)25)20(26)23-13-16-7-10-22-11-8-16/h1-2,4-5,7-8,10-11,17H,3,6,9,12-14H2,(H,23,26)
• InChIKey: RXUWMEHOOFMWBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.929522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8983133
• LogD (pH = 7.4): 2.0063796
• Log P: 2.0080006
• 摩尔折射率: 101.1885 cm^3
• 极化性: 39.15255 Å^3
• 极化表面积: 62.3 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: 2.28
• LOG S: -3.82
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6