4-(2-methyl-1H-imidazol-1-yl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 730060
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(CC1)c1ccncc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccncc1)n1ccnc1C
• InChI: InChI=1S/C15H18N4O2/c1-12-17-8-11-19(12)15(14(20)21)4-9-18(10-5-15)13-2-6-16-7-3-13/h2-3,6-8,11H,4-5,9-10H2,1H3,(H,20,21)
• InChIKey: NMROTOBNGYYEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-pyridin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.642671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6078944
• LogD (pH = 7.4): -0.843212
• Log P: -0.7418038
• 摩尔折射率: 78.2673 cm^3
• 极化性: 29.592527 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.24
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3