3-[1-(dimethylsulfamoyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 439708
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)N(C)C
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-19(2)25(22,23)20-11-9-14(10-12-20)7-8-17(21)18-15-5-4-6-16(13-15)24-3/h4-6,13-14H,7-12H2,1-3H3,(H,18,21)
• InChIKey: XKXARDMCEPFIMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8863104
• LogD (pH = 7.4): 0.8863116
• Log P: 0.88631177
• 摩尔折射率: 98.7269 cm^3
• 极化性: 38.597782 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -4.75
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4