3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 508701
• 分子式: C19H26N2O3S
• 平均质量: 362.48634
• 单一同位素质量: 362.1664137
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C19H26N2O3S/c1-13-7-14(2)18-16(8-13)9-17(19(22)20-18)11-21-6-4-5-15(10-21)12-25(3,23)24/h7-9,15H,4-6,10-12H2,1-3H3,(H,20,22)
• InChIKey: RZOKXLUMLLJESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-6,8-dimethyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-6,8-dimethyl-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11289423
• LogD (pH = 7.4): 1.4874047
• Log P: 1.6375226
• 摩尔折射率: 103.8524 cm^3
• 极化性: 39.384777 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 4