4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 509657
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: c1(C(=O)N2CC(CSC)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C17H20N2O2S/c1-22-11-12-5-4-8-19(10-12)17(21)15-9-18-16(20)14-7-3-2-6-13(14)15/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,18,20)
• InChIKey: ZJTZFAINSIIVLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-2H-isoquinolin-1-one
• 别名: 4-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582663
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9143208
• LogD (pH = 7.4): 1.9142969
• Log P: 1.9143221
• 摩尔折射率: 90.1737 cm^3
• 极化性: 34.210667 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.87
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3