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

• ChemBase编号: 355057
• 分子式: C22H26ClN3O2
• 平均质量: 399.91374
• 单一同位素质量: 399.17135477
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(ccc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCc1cccc(n1)C
• InChI: InChI=1S/C22H26ClN3O2/c1-16-3-2-4-20(25-16)11-13-24-22(28)18-7-10-21(27)26(15-18)14-12-17-5-8-19(23)9-6-17/h2-6,8-9,18H,7,10-15H2,1H3,(H,24,28)
• InChIKey: CMDBYXXSOMTIBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2689326
• LogD (pH = 7.4): 2.4548662
• Log P: 2.4578552
• 摩尔折射率: 109.9572 cm^3
• 极化性: 42.75696 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7