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

• ChemBase编号: 596326
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H23FN2O2/c1-15-19-13-18(24)10-11-20(19)25(2)21(15)23(28)26-12-6-9-17(14-26)22(27)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3
• InChIKey: OGKWAGIFRJMINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzoylpiperidine-1-carbonyl)-5-fluoro-1,3-dimethyl-1H-indole
• IUPAC传统名: 2-(3-benzoylpiperidine-1-carbonyl)-5-fluoro-1,3-dimethylindole
• 别名: {1-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-3-piperidinyl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.389517
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1530576
• LogD (pH = 7.4): 4.153058
• Log P: 4.153058
• 摩尔折射率: 108.0931 cm^3
• 极化性: 41.510437 Å^3
• 极化表面积: 42.31 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: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.44
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3