N-benzyl-4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methylbenzamide

• ChemBase编号: 499001
• 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)N(Cc2ccccc2)C)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O4S/c1-23(2)30(27,28)25-15-13-21(14-16-25)29-20-11-9-19(10-12-20)22(26)24(3)17-18-7-5-4-6-8-18/h4-12,21H,13-17H2,1-3H3
• InChIKey: IQYJERPYOCARFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5780756
• LogD (pH = 7.4): 1.5780771
• Log P: 1.5780771
• 摩尔折射率: 117.897 cm^3
• 极化性: 46.117496 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 1.98
• LOG S: -5.37
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5