4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 337314
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nc(C(O)C)ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cccc(n1)C(O)C)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(25)15-6-5-7-17(21-15)23-12-9-20(10-13-23,18(26)27)24-11-8-16(22-24)19(2,3)4/h5-8,11,14,25H,9-10,12-13H2,1-4H3,(H,26,27)
• InChIKey: FRLMAZIOHYVIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-tert-butylpyrazol-1-yl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7020743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1530538
• LogD (pH = 7.4): 0.055639163
• Log P: 1.2324607
• 摩尔折射率: 114.2735 cm^3
• 极化性: 39.4061 Å^3
• 极化表面积: 91.48 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: 1.63
• LOG S: -2.91
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 5