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

• ChemBase编号: 448364
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(c[nH]2)C)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-10-21-18(22-14)13-23(2)20(26)16-8-9-19(25)24(12-16)11-15-6-4-5-7-17(15)27-3/h4-7,10,16H,8-9,11-13H2,1-3H3,(H,21,22)
• InChIKey: DMFAAEZYRZWZRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14344457
• LogD (pH = 7.4): 0.4658228
• Log P: 0.4850385
• 摩尔折射率: 102.0188 cm^3
• 极化性: 39.292885 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: 0.5
• LOG S: -2.33
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6