2-(dimethylamino)-N-(1-methanesulfonylpiperidin-4-yl)-2-(3-methylphenyl)acetamide

• ChemBase编号: 652102
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C(c2cc(ccc2)C)N(C)C)CC1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H27N3O3S/c1-13-6-5-7-14(12-13)16(19(2)3)17(21)18-15-8-10-20(11-9-15)24(4,22)23/h5-7,12,15-16H,8-11H2,1-4H3,(H,18,21)
• InChIKey: VRHPTSSDTNGHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(1-methanesulfonylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(1-methanesulfonylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[1-(methylsulfonyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.158332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5727402
• LogD (pH = 7.4): 0.0020766489
• Log P: 0.2834763
• 摩尔折射率: 95.514 cm^3
• 极化性: 37.831093 Å^3
• 极化表面积: 69.72 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: 0.85
• LOG S: -2.5
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4