N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase编号: 665905
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N(CC(=O)NCCN1CC(O)CCC1)c1cc(ccc1)C)C
• Canonical SMILES: OC1CCCN(C1)CCNC(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C17H27N3O4S/c1-14-5-3-6-15(11-14)20(25(2,23)24)13-17(22)18-8-10-19-9-4-7-16(21)12-19/h3,5-6,11,16,21H,4,7-10,12-13H2,1-2H3,(H,18,22)
• InChIKey: WFQZEDJUKBGJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC传统名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• 别名: N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-[(3-methylphenyl)(methylsulfonyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 14.557559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6337883
• LogD (pH = 7.4): -0.87784475
• Log P: -0.22769374
• 摩尔折射率: 97.0052 cm^3
• 极化性: 38.472668 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.15
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 6