4-(2,8-dimethylquinoline-4-carbonyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 372274
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1cc(C)nc2c1cccc2C
• InChI: InChI=1S/C18H21N3O3/c1-11-5-4-6-13-14(9-12(2)19-16(11)13)17(22)21-8-7-20(3)15(10-21)18(23)24/h4-6,9,15H,7-8,10H2,1-3H3,(H,23,24)
• InChIKey: YRDBBKUKWJNIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,8-dimethylquinoline-4-carbonyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(2,8-dimethylquinoline-4-carbonyl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[(2,8-dimethylquinolin-4-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: 1.08
• LOG S: -4.58
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 90.3638 cm^3
• 极化性: 35.66237 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
• Acid pKa: 0.96697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0784763
• LogD (pH = 7.4): -1.2583249
• Log P: -1.0809915