N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 728066
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)[nH]cnc1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1cnc[nH]1)CC(C)C
• InChI: InChI=1S/C22H32N4O2/c1-17(2)13-26(22(27)20-12-23-16-24-20)14-18-8-10-25(11-9-18)15-19-6-4-5-7-21(19)28-3/h4-7,12,16-18H,8-11,13-15H2,1-3H3,(H,23,24)
• InChIKey: XMXMLKCTJHKSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-3H-imidazole-4-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.484947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.566255
• LogD (pH = 7.4): 1.3363879
• Log P: 2.1596098
• 摩尔折射率: 112.8512 cm^3
• 极化性: 43.145294 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.24
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8