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

• ChemBase编号: 523776
• 分子式: C22H29N3O5S
• 平均质量: 447.54776
• 单一同位素质量: 447.18279204
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cc(OC)ccc2)cc1)N(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C22H29N3O5S/c1-24(2)31(27,28)25-13-11-20(12-14-25)30-19-9-7-18(8-10-19)22(26)23-16-17-5-4-6-21(15-17)29-3/h4-10,15,20H,11-14,16H2,1-3H3,(H,23,26)
• InChIKey: PARPONSLBXFRRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1967282
• LogD (pH = 7.4): 1.1967298
• Log P: 1.1967298
• 摩尔折射率: 119.4635 cm^3
• 极化性: 46.811836 Å^3
• 极化表面积: 88.18 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: 1
• Log P: 1.91
• LOG S: -5.77
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5