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

• ChemBase编号: 483852
• 分子式: C22H35N3O4S
• 平均质量: 437.596
• 单一同位素质量: 437.23482762
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC2CCCCCCC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC1CCCCCCC1)C
• InChI: InChI=1S/C22H35N3O4S/c1-24(2)30(27,28)25-16-14-21(15-17-25)29-20-12-10-18(11-13-20)22(26)23-19-8-6-4-3-5-7-9-19/h10-13,19,21H,3-9,14-17H2,1-2H3,(H,23,26)
• InChIKey: NBFGIUPILSDUEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.156943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.318334
• LogD (pH = 7.4): 2.3183358
• Log P: 2.3183358
• 摩尔折射率: 118.6039 cm^3
• 极化性: 46.85514 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: 3.17
• LOG S: -6.31
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4