2-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 590966
• 分子式: C18H22N2O4S
• 平均质量: 362.44328
• 单一同位素质量: 362.13002819
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C18H22N2O4S/c1-25(23,24)13-14-5-4-9-19(11-14)17(21)12-20-10-8-15-6-2-3-7-16(15)18(20)22/h2-3,6-8,10,14H,4-5,9,11-13H2,1H3
• InChIKey: NVAUIMVLZKPTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-[3-(methanesulfonylmethyl)piperidin-1-yl]-2-oxoethyl}isoquinolin-1-one
• 别名: 2-(2-{3-[(methylsulfonyl)methyl]piperidin-1-yl}-2-oxoethyl)isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.291368
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14368977
• LogD (pH = 7.4): -0.14368977
• Log P: -0.14368977
• 摩尔折射率: 96.6649 cm^3
• 极化性: 37.20965 Å^3
• 极化表面积: 74.76 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.4
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4