3-[1-(1,7-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 425936
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(n1C)c(C)ccc2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H24N2O3/c1-15-6-3-8-17-13-20(24(2)21(15)17)22(26)25-11-5-10-19(14-25)16-7-4-9-18(12-16)23(27)28/h3-4,6-9,12-13,19H,5,10-11,14H2,1-2H3,(H,27,28)
• InChIKey: GSPUEGCEVAJZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,7-dimethyl-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409636
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5636272
• LogD (pH = 7.4): 0.8987185
• Log P: 4.0338244
• 摩尔折射率: 109.7965 cm^3
• 极化性: 42.292225 Å^3
• 极化表面积: 62.54 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.58
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3