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

• ChemBase编号: 482632
• 分子式: C19H29N3O4S
• 平均质量: 395.51626
• 单一同位素质量: 395.18787742
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NC(C2CC2)C)cc1)N(C)C
• Canonical SMILES: CC(C1CC1)NC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H29N3O4S/c1-14(15-4-5-15)20-19(23)16-6-8-17(9-7-16)26-18-10-12-22(13-11-18)27(24,25)21(2)3/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,20,23)
• InChIKey: ZGHISIQJQUNODT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.15693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8270785
• LogD (pH = 7.4): 0.8270802
• Log P: 0.8270802
• 摩尔折射率: 104.7485 cm^3
• 极化性: 41.346596 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: 6
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.41
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5