2-methanesulfonamido-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide

• ChemBase编号: 670368
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(NCC(=O)NC1CCN(c2cc(ccc2)C)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)c1cccc(c1)C)CNS(=O)(=O)C
• InChI: InChI=1S/C15H23N3O3S/c1-12-4-3-5-14(10-12)18-8-6-13(7-9-18)17-15(19)11-16-22(2,20)21/h3-5,10,13,16H,6-9,11H2,1-2H3,(H,17,19)
• InChIKey: AFUAUMMSNBAETE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.152506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.27113733
• LogD (pH = 7.4): 0.008751821
• Log P: 0.014491036
• 摩尔折射率: 86.7579 cm^3
• 极化性: 33.786602 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.92
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4