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

• ChemBase编号: 415320
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCC2CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC1CC1)C
• InChI: InChI=1S/C18H27N3O4S/c1-20(2)26(23,24)21-11-9-17(10-12-21)25-16-7-5-15(6-8-16)18(22)19-13-14-3-4-14/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,19,22)
• InChIKey: HKUULAYIXCCXET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4105035
• LogD (pH = 7.4): 0.41050515
• Log P: 0.41050518
• 摩尔折射率: 100.3297 cm^3
• 极化性: 39.51215 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5