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

• ChemBase编号: 338996
• 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)N(Cc2ncc[nH]2)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H24N4O3/c1-22(13-17-20-9-10-21-17)19(25)15-7-8-18(24)23(12-15)11-14-5-3-4-6-16(14)26-2/h3-6,9-10,15H,7-8,11-13H2,1-2H3,(H,20,21)
• InChIKey: ZEPLZDGSXKCINO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27671883
• LogD (pH = 7.4): 0.32894632
• Log P: 0.35366833
• 摩尔折射率: 97.4273 cm^3
• 极化性: 37.53056 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.14
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6