2-(4-cyclohexylpiperazine-1-carbonyl)-5-fluoro-1,3-dimethyl-1H-indole

• ChemBase编号: 440232
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H28FN3O/c1-15-18-14-16(22)8-9-19(18)23(2)20(15)21(26)25-12-10-24(11-13-25)17-6-4-3-5-7-17/h8-9,14,17H,3-7,10-13H2,1-2H3
• InChIKey: OMWDJVQMNAESRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexylpiperazine-1-carbonyl)-5-fluoro-1,3-dimethyl-1H-indole
• IUPAC传统名: 2-(4-cyclohexylpiperazine-1-carbonyl)-5-fluoro-1,3-dimethylindole
• 别名: 2-[(4-cyclohexylpiperazin-1-yl)carbonyl]-5-fluoro-1,3-dimethyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2910575
• LogD (pH = 7.4): 3.0607822
• Log P: 3.816191
• 摩尔折射率: 103.1124 cm^3
• 极化性: 40.028778 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.33
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2