3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 550205
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)C1CC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C19H28N2O4S/c1-14-12-16(25-2)6-9-18(14)20-19(22)10-5-15-4-3-11-21(13-15)26(23,24)17-7-8-17/h6,9,12,15,17H,3-5,7-8,10-11,13H2,1-2H3,(H,20,22)
• InChIKey: NTJHLWRJRJXMKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(cyclopropanesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(cyclopropylsulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2563322
• LogD (pH = 7.4): 2.2563322
• Log P: 2.2563322
• 摩尔折射率: 102.5818 cm^3
• 极化性: 39.944138 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.25
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6