1-(2-chlorophenyl)-4-(7-fluoro-3-methyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 590482
• 分子式: C20H17ClFN3O2
• 平均质量: 385.8192832
• 单一同位素质量: 385.0993327
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1CC(=O)N(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C20H17ClFN3O2/c1-12-13-5-4-7-15(22)19(13)23-18(12)20(27)24-9-10-25(17(26)11-24)16-8-3-2-6-14(16)21/h2-8,23H,9-11H2,1H3
• InChIKey: HVLNZSHGHYDWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-(7-fluoro-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-(7-fluoro-3-methyl-1H-indole-2-carbonyl)piperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.816363
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1549954
• LogD (pH = 7.4): 3.1549811
• Log P: 3.1549957
• 摩尔折射率: 101.465 cm^3
• 极化性: 39.12333 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 1.94
• LOG S: -3.67
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2