4-[(2-fluorophenyl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase编号: 544529
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2c(F)cccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCc2c(C1)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN3O2/c23-19-8-4-3-7-18(19)15-25-12-10-24-22(28)20(25)13-21(27)26-11-9-16-5-1-2-6-17(16)14-26/h1-8,20H,9-15H2,(H,24,28)
• InChIKey: JYHJIYDZINIDNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one
• IUPAC传统名: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(2-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.526528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.703427
• LogD (pH = 7.4): 2.1037846
• Log P: 2.1122599
• 摩尔折射率: 105.7187 cm^3
• 极化性: 40.47419 Å^3
• 极化表面积: 52.65 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: 2.96
• LOG S: -2.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4