3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 459992
• 分子式: C23H27FN2O2
• 平均质量: 382.4710832
• 单一同位素质量: 382.20565633
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H27FN2O2/c1-15-21(22-19(25-15)9-4-10-20(22)27)23(28)26-13-5-6-16(14-26)11-12-17-7-2-3-8-18(17)24/h2-3,7-8,16,25H,4-6,9-14H2,1H3
• InChIKey: OBHLEBYCTURTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.904279
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0036383
• LogD (pH = 7.4): 4.0036263
• Log P: 4.0036383
• 摩尔折射率: 109.2655 cm^3
• 极化性: 40.672836 Å^3
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.37
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4