1-[2-(4-chlorophenyl)ethyl]-N-(1H-imidazol-2-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 454337
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc[nH]2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCc1ncc[nH]1
• InChI: InChI=1S/C18H21ClN4O2/c19-15-4-1-13(2-5-15)7-10-23-12-14(3-6-17(23)24)18(25)22-11-16-20-8-9-21-16/h1-2,4-5,8-9,14H,3,6-7,10-12H2,(H,20,21)(H,22,25)
• InChIKey: SDWJADBFKDSIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.489864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.546938
• LogD (pH = 7.4): 1.1553305
• Log P: 1.1803694
• 摩尔折射率: 95.6272 cm^3
• 极化性: 36.893127 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.6
• LOG S: -3.49
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6