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

• ChemBase编号: 406354
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: N1(C(=O)c2c(ccnc2)C)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1cnccc1C
• InChI: InChI=1S/C13H17N3O3/c1-9-3-4-14-7-10(9)12(17)16-6-5-15(2)11(8-16)13(18)19/h3-4,7,11H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: UUBXFBGJXXZESL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0781524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.605497
• LogD (pH = 7.4): -2.8237708
• Log P: -2.5857735
• 摩尔折射率: 69.6941 cm^3
• 极化性: 26.439045 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -3.95
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2