4-(4-methyl-1H-pyrazol-1-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 506373
• 分子式: C15H16F3N5O2
• 平均质量: 355.3150496
• 单一同位素质量: 355.12560944
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2nc(C(F)(F)F)ccn2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)c1nccc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H16F3N5O2/c1-10-8-20-23(9-10)14(12(24)25)3-6-22(7-4-14)13-19-5-2-11(21-13)15(16,17)18/h2,5,8-9H,3-4,6-7H2,1H3,(H,24,25)
• InChIKey: RANOMPVKLGDSTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.670553
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6537338
• LogD (pH = 7.4): -0.7881669
• Log P: 2.2761366
• 摩尔折射率: 94.2886 cm^3
• 极化性: 30.03139 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.66
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4