1-methyl-4-(4-methylquinolin-2-yl)piperazine-2-carboxylic acid

• ChemBase编号: 678406
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: C1(CN(c2nc3c(c(c2)C)cccc3)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-11-9-15(17-13-6-4-3-5-12(11)13)19-8-7-18(2)14(10-19)16(20)21/h3-6,9,14H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: RVXZCENMNLQRKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-methylquinolin-2-yl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(4-methylquinolin-2-yl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-(4-methylquinolin-2-yl)piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6151152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25360617
• LogD (pH = 7.4): 0.13285416
• Log P: 0.13595161
• 摩尔折射率: 81.6426 cm^3
• 极化性: 32.19699 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.23
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2