4-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 375476
• 分子式: C18H23N3O6
• 平均质量: 377.39172
• 单一同位素质量: 377.15868547
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CC(C(=O)O)NCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCNC(C1)C(=O)O)c(=O)[nH]2
• InChI: InChI=1S/C18H23N3O6/c1-25-14-7-12-11(15(26-2)16(14)27-3)6-10(17(22)20-12)8-21-5-4-19-13(9-21)18(23)24/h6-7,13,19H,4-5,8-9H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: FMGZSPQOKJMUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[(5,6,7-trimethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperazine-2-carboxylic acid
• 别名: 4-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.39775833
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.3787813
• LogD (pH = 7.4): -2.3829322
• Log P: -2.3780882
• 摩尔折射率: 99.1127 cm^3
• 极化性: 37.67584 Å^3
• 极化表面积: 109.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 1.39
• LOG S: -5.21
• 极化表面积: 113.12 Å^2
• 可自由旋转的化学键: 6