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

• ChemBase编号: 862964
• 分子式: C22H21FN2O3
• 平均质量: 380.4121432
• 单一同位素质量: 380.15362076
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21FN2O3/c1-13-18-11-17(23)7-8-19(18)24-20(13)21(26)25-9-3-6-16(12-25)14-4-2-5-15(10-14)22(27)28/h2,4-5,7-8,10-11,16,24H,3,6,9,12H2,1H3,(H,27,28)
• InChIKey: IHWLAMSPYFUFGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.040964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4826531
• LogD (pH = 7.4): 0.8177441
• Log P: 3.9528506
• 摩尔折射率: 105.1162 cm^3
• 极化性: 40.184566 Å^3
• 极化表面积: 73.4 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: 2
• Log P: 2.82
• LOG S: -4.38
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3