4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 415967
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: C(=O)(c1c2ncccc2ccc1)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1cccc2c1nccc2)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20N2O3/c25-21(19-7-1-4-16-5-2-12-23-20(16)19)24-13-3-6-18(14-24)15-8-10-17(11-9-15)22(26)27/h1-2,4-5,7-12,18H,3,6,13-14H2,(H,26,27)
• InChIKey: DTKQZHPXJNBXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(quinoline-8-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-(quinolin-8-ylcarbonyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.1016035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.990286
• LogD (pH = 7.4): 0.31695697
• Log P: 3.1300335
• 摩尔折射率: 102.8159 cm^3
• 极化性: 40.175438 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: 1.77
• LOG S: -3.34
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3