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

• ChemBase编号: 558023
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: c12ccn(c1cccc2C(=O)NCC(N1CCCC1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C22H24FN3O/c1-25-14-11-18-19(5-4-6-20(18)25)22(27)24-15-21(26-12-2-3-13-26)16-7-9-17(23)10-8-16/h4-11,14,21H,2-3,12-13,15H2,1H3,(H,24,27)
• InChIKey: ZRRQUQILDPRCMD-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-4-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-1-methylindole-4-carboxamide
• 别名: N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-methyl-1H-indole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.30738
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4395512
• LogD (pH = 7.4): 3.1714792
• Log P: 3.7213843
• 摩尔折射率: 106.0756 cm^3
• 极化性: 41.22132 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