N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide

• ChemBase编号: 752124
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(Cc3c(C)cccc3)CC2)[nH]cnc1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1[nH]cnc1)Cc1cccnc1
• InChI: InChI=1S/C24H29N5O/c1-19-5-2-3-7-22(19)17-28-11-8-20(9-12-28)15-29(16-21-6-4-10-25-13-21)24(30)23-14-26-18-27-23/h2-7,10,13-14,18,20H,8-9,11-12,15-17H2,1H3,(H,26,27)
• InChIKey: WROMWLRNEMOJJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)-3H-imidazole-4-carboxamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.64189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2028229
• LogD (pH = 7.4): 0.48967966
• Log P: 1.7677274
• 摩尔折射率: 120.1407 cm^3
• 极化性: 45.56508 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 2.04
• LOG S: -2.58
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7