5-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})carbamoyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 487062
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: CN(C(=O)c1[nH]cnc1C(=O)O)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-21(16(23)14-15(17(24)25)20-13-19-14)12-18(8-4-2-5-9-18)22-10-6-3-7-11-22/h13H,2-12H2,1H3,(H,19,20)(H,24,25)
• InChIKey: VOMQAPDIWSRXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})carbamoyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-[methyl({[1-(piperidin-1-yl)cyclohexyl]methyl})carbamoyl]-1H-imidazole-4-carboxylic acid
• 别名: 5-({methyl[(1-piperidin-1-ylcyclohexyl)methyl]amino}carbonyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1617584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0343435
• LogD (pH = 7.4): -1.0270296
• Log P: -1.0256574
• 摩尔折射率: 95.7112 cm^3
• 极化性: 36.368866 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.59
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5