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

• ChemBase编号: 555712
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c(nccn2)OC)CC1
• Canonical SMILES: COc1nccnc1N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H19N5O3/c1-11-16-7-10-20(11)15(14(21)22)3-8-19(9-4-15)12-13(23-2)18-6-5-17-12/h5-7,10H,3-4,8-9H2,1-2H3,(H,21,22)
• InChIKey: UVULABIFECNSTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3094063
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8859494
• LogD (pH = 7.4): -1.2272043
• Log P: -0.8775554
• 摩尔折射率: 83.2006 cm^3
• 极化性: 31.289759 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: 1.04
• LOG S: -2.01
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4