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

• ChemBase编号: 444579
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2ccc(cc2)C)cc1)N(C)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C22H29N3O4S/c1-17-4-6-18(7-5-17)16-23-22(26)19-8-10-20(11-9-19)29-21-12-14-25(15-13-21)30(27,28)24(2)3/h4-11,21H,12-16H2,1-3H3,(H,23,26)
• InChIKey: GKJMHGQPDNSGOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8678209
• LogD (pH = 7.4): 1.8678224
• Log P: 1.8678224
• 摩尔折射率: 118.0415 cm^3
• 极化性: 46.04149 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: 2.49
• LOG S: -6.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5