1-{1-[(4-methylphenyl)methanesulfonyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 459734
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(N1CC(N2C(=O)CCC2)CCC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CS(=O)(=O)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C17H24N2O3S/c1-14-6-8-15(9-7-14)13-23(21,22)18-10-2-4-16(12-18)19-11-3-5-17(19)20/h6-9,16H,2-5,10-13H2,1H3
• InChIKey: AJHAHRQFRONNIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methylphenyl)methanesulfonyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(4-methylphenyl)methanesulfonyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(4-methylbenzyl)sulfonyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2402927
• LogD (pH = 7.4): 1.2402927
• Log P: 1.2402927
• 摩尔折射率: 90.0347 cm^3
• 极化性: 35.58109 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.35
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3