7-fluoro-3-methyl-2-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 781292
• 分子式: C24H27FN2O
• 平均质量: 378.4823832
• 单一同位素质量: 378.21074171
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)cccc2F)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H27FN2O/c1-16-7-3-4-9-19(16)13-12-18-8-6-14-27(15-18)24(28)22-17(2)20-10-5-11-21(25)23(20)26-22/h3-5,7,9-11,18,26H,6,8,12-15H2,1-2H3
• InChIKey: VPLAKZCJBFEWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-3-methyl-2-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 7-fluoro-3-methyl-2-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-indole
• 别名: 7-fluoro-3-methyl-2-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 11.832692
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.697826
• LogD (pH = 7.4): 5.697812
• Log P: 5.6978264
• 摩尔折射率: 112.1032 cm^3
• 极化性: 43.246468 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.74
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4