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

• ChemBase编号: 408307
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)NCC3CC3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)NCC1CC1
• InChI: InChI=1S/C18H27N3O4S/c1-20(2)26(23,24)21-10-8-16(9-11-21)25-17-5-3-4-15(12-17)18(22)19-13-14-6-7-14/h3-5,12,14,16H,6-11,13H2,1-2H3,(H,19,22)
• InChIKey: NEHUUGIIEPRMHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.597983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41050363
• LogD (pH = 7.4): 0.41050515
• Log P: 0.41050518
• 摩尔折射率: 100.3297 cm^3
• 极化性: 39.512745 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: 0.01
• LOG S: -3.3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5