4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 588255
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: c1(C(=O)N2CCN(CCS(=O)(=O)C)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H21N3O4S/c1-25(23,24)11-10-19-6-8-20(9-7-19)17(22)15-12-18-16(21)14-5-3-2-4-13(14)15/h2-5,12H,6-11H2,1H3,(H,18,21)
• InChIKey: IZYGSEUQTUTREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}carbonyl)isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.140429
• LogD (pH = 7.4): -1.0192727
• Log P: -1.0174614
• 摩尔折射率: 95.1681 cm^3
• 极化性: 36.89927 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.53
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4