N-(2-{1-[(3-methylphenyl)methanesulfonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 672406
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1C(CCNC(=O)C)CCCC1)Cc1cc(ccc1)C
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C17H26N2O3S/c1-14-6-5-7-16(12-14)13-23(21,22)19-11-4-3-8-17(19)9-10-18-15(2)20/h5-7,12,17H,3-4,8-11,13H2,1-2H3,(H,18,20)
• InChIKey: FUCQKFJSWXNPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3-methylphenyl)methanesulfonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(3-methylphenyl)methanesulfonyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-(2-{1-[(3-methylbenzyl)sulfonyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.529331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.294142
• LogD (pH = 7.4): 1.2941421
• Log P: 1.2941421
• 摩尔折射率: 91.7091 cm^3
• 极化性: 36.303364 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.42
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5