4-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 668082
• 分子式: C23H21FN2O3
• 平均质量: 392.4228432
• 单一同位素质量: 392.15362076
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C23H21FN2O3/c1-14-11-20(19-9-8-18(24)12-21(19)25-14)22(27)26-10-2-3-17(13-26)15-4-6-16(7-5-15)23(28)29/h4-9,11-12,17H,2-3,10,13H2,1H3,(H,28,29)
• InChIKey: FHDKVXAQPOOFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(7-fluoro-2-methylquinolin-4-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.097794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2638052
• LogD (pH = 7.4): 0.5906222
• Log P: 3.4127352
• 摩尔折射率: 107.6238 cm^3
• 极化性: 41.589016 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.97
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3