1-(3-methoxypyrazin-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 790490
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(c2c(nccn2)OC)CC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C15H19N5O3/c1-11-9-18-20(10-11)15(14(21)22)3-7-19(8-4-15)12-13(23-2)17-6-5-16-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,21,22)
• InChIKey: GTMDOCOPOUODIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypyrazin-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-methoxypyrazin-2-yl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-methoxypyrazin-2-yl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.354442
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0260437
• LogD (pH = 7.4): -2.2864864
• Log P: 0.91607744
• 摩尔折射率: 94.853 cm^3
• 极化性: 31.284327 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.65
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4