3-[1-(5-fluoro-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 833021
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21FN2O3/c1-24-19-8-7-18(23)11-17(19)12-20(24)21(26)25-9-3-6-16(13-25)14-4-2-5-15(10-14)22(27)28/h2,4-5,7-8,10-12,16H,3,6,9,13H2,1H3,(H,27,28)
• InChIKey: UYKFTSSXQPSGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-fluoro-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(5-fluoro-1-methylindole-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1929078
• LogD (pH = 7.4): 0.52799904
• Log P: 3.6631052
• 摩尔折射率: 104.9717 cm^3
• 极化性: 40.181026 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: 2.76
• LOG S: -4.33
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 3