3-[1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 358541
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H24N2O4/c25-20-18(12-15-5-1-2-9-19(15)23-20)21(26)24-10-4-8-17(13-24)14-6-3-7-16(11-14)22(27)28/h3,6-7,11-12,17H,1-2,4-5,8-10,13H2,(H,23,25)(H,27,28)
• InChIKey: ZMBZEOXBKRBYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72984034
• LogD (pH = 7.4): -0.9351718
• Log P: 2.2000394
• 摩尔折射率: 107.1239 cm^3
• 极化性: 40.037365 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.38
• LOG S: -4.01
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3