1-methyl-4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 653797
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c(c2ccccc2)ccnc1C
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1c(C)nccc1c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-13-17(15(8-9-20-13)14-6-4-3-5-7-14)18(23)22-11-10-21(2)16(12-22)19(24)25/h3-9,16H,10-12H2,1-2H3,(H,24,25)
• InChIKey: KQXBGQVKSLCKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3044587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3977315
• LogD (pH = 7.4): -1.5052919
• Log P: -1.337021
• 摩尔折射率: 94.3806 cm^3
• 极化性: 37.332302 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -4.53
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3