1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 757330
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1(c2c(c(c1C)CC(=O)N1CCNCC1)C(=O)CCC2)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCNCC1)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1F
• InChI: InChI=1S/C22H26FN3O2/c1-15-17(13-21(28)25-11-9-24-10-12-25)22-19(7-4-8-20(22)27)26(15)14-16-5-2-3-6-18(16)23/h2-3,5-6,24H,4,7-14H2,1H3
• InChIKey: BAEZCYWLSCRYOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-oxo-2-(piperazin-1-yl)ethyl]-6,7-dihydro-5H-indol-4-one
• 别名: 1-(2-fluorobenzyl)-2-methyl-3-(2-oxo-2-piperazin-1-ylethyl)-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 16.277672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.027365359
• LogD (pH = 7.4): 1.6669614
• Log P: 2.1577444
• 摩尔折射率: 107.671 cm^3
• 极化性: 40.56431 Å^3
• 极化表面积: 54.34 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4