4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[(2-methoxypyridin-3-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 406433
• 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(Cc2c(nccc2)OC)CC1
• Canonical SMILES: COc1ncccc1CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H28N4O3/c1-19(2,3)16-7-11-24(22-16)20(18(25)26)8-12-23(13-9-20)14-15-6-5-10-21-17(15)27-4/h5-7,10-11H,8-9,12-14H2,1-4H3,(H,25,26)
• InChIKey: YDFXIRVYNKTTBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1647384
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2789947
• LogD (pH = 7.4): 0.20408414
• Log P: 0.27778804
• 摩尔折射率: 114.0632 cm^3
• 极化性: 39.846176 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.29
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 6