N-benzyl-3-(1-methanesulfonylpiperidin-4-yl)-N-methylpropanamide

• ChemBase编号: 734198
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)C
• Canonical SMILES: CN(C(=O)CCC1CCN(CC1)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O3S/c1-18(14-16-6-4-3-5-7-16)17(20)9-8-15-10-12-19(13-11-15)23(2,21)22/h3-7,15H,8-14H2,1-2H3
• InChIKey: WXNOZVXKQQSVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(1-methanesulfonylpiperidin-4-yl)-N-methylpropanamide
• IUPAC传统名: N-benzyl-3-(1-methanesulfonylpiperidin-4-yl)-N-methylpropanamide
• 别名: N-benzyl-N-methyl-3-[1-(methylsulfonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9832659
• LogD (pH = 7.4): 0.98326606
• Log P: 0.98326606
• 摩尔折射率: 91.6465 cm^3
• 极化性: 36.379997 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -2.76
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5