1-[2-(4-chlorophenyl)ethyl]-N-[(5-ethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 761587
• 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)NCc2ncc(cc2)CC)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H26ClN3O2/c1-2-16-5-9-20(24-13-16)14-25-22(28)18-6-10-21(27)26(15-18)12-11-17-3-7-19(23)8-4-17/h3-5,7-9,13,18H,2,6,10-12,14-15H2,1H3,(H,25,28)
• InChIKey: YTOUXADKJHBBLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-ethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-ethylpyridin-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[(5-ethyl-2-pyridinyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.930537
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9978375
• LogD (pH = 7.4): 3.0467982
• Log P: 3.0474625
• 摩尔折射率: 110.3085 cm^3
• 极化性: 42.754395 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: 3.05
• LOG S: -5.03
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6