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

• ChemBase编号: 704830
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncc[nH]2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C19H24N4O3/c1-26-16-5-2-14(3-6-16)8-11-23-13-15(4-7-18(23)24)19(25)22-12-17-20-9-10-21-17/h2-3,5-6,9-10,15H,4,7-8,11-13H2,1H3,(H,20,21)(H,22,25)
• InChIKey: UUVKWUHBTPUQJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.541582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21477789
• LogD (pH = 7.4): 0.3936154
• Log P: 0.41865346
• 摩尔折射率: 97.2856 cm^3
• 极化性: 37.532356 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7