4-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 550031
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H23FN2O2/c1-24-20(12-18-11-19(23)8-9-21(18)24)14-25-10-2-3-17(13-25)15-4-6-16(7-5-15)22(26)27/h4-9,11-12,17H,2-3,10,13-14H2,1H3,(H,26,27)
• InChIKey: GWFFZBMWFKTOKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(5-fluoro-1-methylindol-2-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9122512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5682611
• LogD (pH = 7.4): 1.5727897
• Log P: 1.5753729
• 摩尔折射率: 104.6426 cm^3
• 极化性: 40.62259 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.39
• LOG S: -5.62
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 4