4-hydroxy-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidine-4-carboxylic acid

• ChemBase编号: 540098
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(nc2c(cc3c(c2)CCC3)c(c1)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C19H22N2O3/c1-12-9-17(21-7-5-19(24,6-8-21)18(22)23)20-16-11-14-4-2-3-13(14)10-15(12)16/h9-11,24H,2-8H2,1H3,(H,22,23)
• InChIKey: RAPWVPDEJUZHNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinolin-2-yl}piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinolin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.832622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3271732
• LogD (pH = 7.4): 0.84063303
• Log P: 1.3459444
• 摩尔折射率: 92.4925 cm^3
• 极化性: 35.92211 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 1.34
• LOG S: -2.33
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2