4-hydroxy-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidine-4-carboxylic acid

• ChemBase编号: 862613
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c12c(N3CCC(C(=O)O)(CC3)O)cc(nc1cc1c(c2)OCO1)C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1cc(C)nc2c1cc1OCOc1c2
• InChI: InChI=1S/C17H18N2O5/c1-10-6-13(19-4-2-17(22,3-5-19)16(20)21)11-7-14-15(24-9-23-14)8-12(11)18-10/h6-8,22H,2-5,9H2,1H3,(H,20,21)
• InChIKey: QWRXRAXXRHHSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-{6-methyl-2H-[1,3]dioxolo[4,5-g]quinolin-8-yl}piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(6-methyl[1,3]dioxolo[4,5-g]quinolin-8-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4317636
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.01679
• LogD (pH = 7.4): -1.0372558
• Log P: -1.0190337
• 摩尔折射率: 84.615 cm^3
• 极化性: 33.779316 Å^3
• 极化表面积: 92.12 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.49
• 极化表面积: 92.12 Å^2
• 可自由旋转的化学键: 2