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

• ChemBase编号: 859758
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: C(=O)(c1c2ncccc2ccc1)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1cccc2c1nccc2
• InChI: InChI=1S/C22H20N2O3/c25-21(19-10-2-5-15-8-3-11-23-20(15)19)24-12-4-9-18(14-24)16-6-1-7-17(13-16)22(26)27/h1-3,5-8,10-11,13,18H,4,9,12,14H2,(H,26,27)
• InChIKey: XOPGMVNNRHOXAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 102.8159 cm^3
• 极化性: 40.175476 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
• Acid pKa: 4.077363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9651726
• LogD (pH = 7.4): 0.30110425
• Log P: 3.1177695