N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

• ChemBase编号: 822320
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(nc(c[nH]1)C)C(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C23H33N5O/c1-18-13-25-22(26-18)23(29)28(15-19-7-5-11-24-14-19)17-20-8-6-12-27(16-20)21-9-3-2-4-10-21/h5,7,11,13-14,20-21H,2-4,6,8-10,12,15-17H2,1H3,(H,25,26)
• InChIKey: QDADWEAENFLPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1H-imidazole-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.95
• LOG S: -3.3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 115.5935 cm^3
• 极化性: 44.45315 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.25874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0283757
• LogD (pH = 7.4): -0.044877212
• Log P: 2.2662346