N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase编号: 462503
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1([nH]c(nc1C)CC)CN1CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)CNC(=O)c1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C22H32N4O3/c1-5-21-24-15(2)20(25-21)14-26-8-6-7-16(13-26)12-23-22(27)17-9-18(28-3)11-19(10-17)29-4/h9-11,16H,5-8,12-14H2,1-4H3,(H,23,27)(H,24,25)
• InChIKey: JPSUSEMMZHOIPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• IUPAC传统名: N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• 别名: N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methyl)-3,5-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.023594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1980424
• LogD (pH = 7.4): 0.9687881
• Log P: 1.7421582
• 摩尔折射率: 114.2338 cm^3
• 极化性: 43.665478 Å^3
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.61
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5