3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-(2-hydroxybutyl)benzamide

• ChemBase编号: 458787
• 分子式: C18H29N3O5S
• 平均质量: 399.50496
• 单一同位素质量: 399.18279204
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCC(O)CC)ccc2)CC1)N(C)C
• Canonical SMILES: CCC(CNC(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)O
• InChI: InChI=1S/C18H29N3O5S/c1-4-15(22)13-19-18(23)14-6-5-7-17(12-14)26-16-8-10-21(11-9-16)27(24,25)20(2)3/h5-7,12,15-16,22H,4,8-11,13H2,1-3H3,(H,19,23)
• InChIKey: SCTKZIVHSKHGAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.396661
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12107818
• LogD (pH = 7.4): -0.12107673
• Log P: -0.12107667
• 摩尔折射率: 103.6228 cm^3
• 极化性: 40.88382 Å^3
• 极化表面积: 99.18 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: 7
• 质子供体: 2
• Log P: 0.3
• LOG S: -4.9
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5