N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 688484
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c12n(ccc2ccc(c1)C(=O)NCC(N1CCCC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C22H24FN3O/c1-25-13-10-17-4-5-18(14-20(17)25)22(27)24-15-21(26-11-2-3-12-26)16-6-8-19(23)9-7-16/h4-10,13-14,21H,2-3,11-12,15H2,1H3,(H,24,27)
• InChIKey: NJPWPLDBPIMWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methylindole-6-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-(1-pyrrolidinyl)ethyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.962202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5580703
• LogD (pH = 7.4): 3.2579496
• Log P: 3.7213843
• 摩尔折射率: 106.0756 cm^3
• 极化性: 41.219017 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 5