4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-ethyl-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 494403
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2ccncc2)CC)cc1)N(C)C
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1ccncc1
• InChI: InChI=1S/C22H30N4O4S/c1-4-25(17-18-9-13-23-14-10-18)22(27)19-5-7-20(8-6-19)30-21-11-15-26(16-12-21)31(28,29)24(2)3/h5-10,13-14,21H,4,11-12,15-17H2,1-3H3
• InChIKey: PQJBAJZVBPDDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6076104
• LogD (pH = 7.4): 0.71559304
• Log P: 0.7172126
• 摩尔折射率: 120.4887 cm^3
• 极化性: 47.071938 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: -4.37
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5