1-(dimethylsulfamoyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 436228
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)N(C)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C18H23N3O4S/c1-20(2)26(23,24)21-10-8-14(9-11-21)18(22)19-16-6-3-5-15(13-16)17-7-4-12-25-17/h3-7,12-14H,8-11H2,1-2H3,(H,19,22)
• InChIKey: UZODMHTUYIYVMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(dimethylsulfamoyl)-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(dimethylamino)sulfonyl]-N-[3-(2-furyl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.778063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1182835
• LogD (pH = 7.4): 1.1182847
• Log P: 1.118285
• 摩尔折射率: 100.6147 cm^3
• 极化性: 40.18521 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.79
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 3