3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 511249
• 分子式: C16H27N3O4S
• 平均质量: 357.46828
• 单一同位素质量: 357.17222736
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)N(C)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H27N3O4S/c1-13-6-8-15(23-13)11-17-16(20)9-7-14-5-4-10-19(12-14)24(21,22)18(2)3/h6,8,14H,4-5,7,9-12H2,1-3H3,(H,17,20)
• InChIKey: DSIWEWZEWLLJKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(dimethylsulfamoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-{1-[(dimethylamino)sulfonyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.775941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.088647984
• LogD (pH = 7.4): 0.08864923
• Log P: 0.08864941
• 摩尔折射率: 92.7815 cm^3
• 极化性: 36.588703 Å^3
• 极化表面积: 82.86 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: 0.74
• LOG S: -4.23
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5