4-(1H-1,3-benzodiazol-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 457928
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(C2(C(=O)O)CCN(c3nc(ncc3)C)CC2)cnc2c1cccc2
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)(C(=O)O)n1cnc2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c1-13-19-9-6-16(21-13)22-10-7-18(8-11-22,17(24)25)23-12-20-14-4-2-3-5-15(14)23/h2-6,9,12H,7-8,10-11H2,1H3,(H,24,25)
• InChIKey: YJYUKNZNCALVEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(1,3-benzodiazol-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-(1H-benzimidazol-1-yl)-1-(2-methylpyrimidin-4-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.592885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20109941
• LogD (pH = 7.4): -0.4759821
• Log P: 0.27919087
• 摩尔折射率: 93.5414 cm^3
• 极化性: 36.179028 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3