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

• ChemBase编号: 463725
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cnc2c(c1)CCCC2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H24N2O3/c25-21(19-12-16-5-1-2-9-20(16)23-13-19)24-10-4-8-18(14-24)15-6-3-7-17(11-15)22(26)27/h3,6-7,11-13,18H,1-2,4-5,8-10,14H2,(H,26,27)
• InChIKey: NICQXUQENIWUIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-[1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9195368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.900367
• LogD (pH = 7.4): 0.2672281
• Log P: 2.5352306
• 摩尔折射率: 103.7961 cm^3
• 极化性: 39.14412 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: 3.19
• LOG S: -4.58
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3