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

• ChemBase编号: 728002
• 分子式: C18H29N3O4S
• 平均质量: 383.50556
• 单一同位素质量: 383.18787742
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H29N3O4S/c1-14-12-16(25-4)8-9-17(14)19-18(22)10-7-15-6-5-11-21(13-15)26(23,24)20(2)3/h8-9,12,15H,5-7,10-11,13H2,1-4H3,(H,19,22)
• InChIKey: MXAZCWCMDLDYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(dimethylamino)sulfonyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4776856
• LogD (pH = 7.4): 1.4776869
• Log P: 1.4776869
• 摩尔折射率: 103.6911 cm^3
• 极化性: 40.357876 Å^3
• 极化表面积: 78.95 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: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.9
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4