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

• ChemBase编号: 432741
• 分子式: C19H31N3O5S
• 平均质量: 413.53154
• 单一同位素质量: 413.19844211
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N(C(C)C)CCO)ccc2)CC1)N(C)C
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)C(C)C
• InChI: InChI=1S/C19H31N3O5S/c1-15(2)22(12-13-23)19(24)16-6-5-7-18(14-16)27-17-8-10-21(11-9-17)28(25,26)20(3)4/h5-7,14-15,17,23H,8-13H2,1-4H3
• InChIKey: NZHJKHASOBMBAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06311648
• LogD (pH = 7.4): -0.06311507
• Log P: -0.06311505
• 摩尔折射率: 108.7441 cm^3
• 极化性: 42.716076 Å^3
• 极化表面积: 90.39 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: 1
• Log P: 0.33
• LOG S: -3.93
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5