4-(4-methyl-1H-pyrazol-1-yl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 453893
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(ccn2)C)CC1
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C15H19N5O2/c1-11-9-17-20(10-11)15(13(21)22)4-7-19(8-5-15)14-16-6-3-12(2)18-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,21,22)
• InChIKey: VEDMESBPWTZXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4339867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.546031
• LogD (pH = 7.4): -1.9380676
• Log P: 0.47608742
• 摩尔折射率: 93.2784 cm^3
• 极化性: 30.489096 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: 2.14
• LOG S: -2.83
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3