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

• ChemBase编号: 538202
• 分子式: C21H33N3O4S
• 平均质量: 423.56942
• 单一同位素质量: 423.21917755
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NC3CCCCCC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)NC1CCCCCC1
• InChI: InChI=1S/C21H33N3O4S/c1-23(2)29(26,27)24-14-12-19(13-15-24)28-20-11-7-8-17(16-20)21(25)22-18-9-5-3-4-6-10-18/h7-8,11,16,18-19H,3-6,9-10,12-15H2,1-2H3,(H,22,25)
• InChIKey: DBQNDIBEOPEMIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8737656
• LogD (pH = 7.4): 1.873767
• Log P: 1.8737671
• 摩尔折射率: 114.0029 cm^3
• 极化性: 45.0188 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.26
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4