4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 428546
• 分子式: C20H27N3O4S2
• 平均质量: 437.57608
• 单一同位素质量: 437.14429836
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2sccc2)C)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1cccs1
• InChI: InChI=1S/C20H27N3O4S2/c1-21(2)29(25,26)23-12-10-18(11-13-23)27-17-8-6-16(7-9-17)20(24)22(3)15-19-5-4-14-28-19/h4-9,14,18H,10-13,15H2,1-3H3
• InChIKey: XTGICDFBSKNZRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(thiophen-2-ylmethyl)benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(thiophen-2-ylmethyl)benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-methyl-N-(2-thienylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.490957
• LogD (pH = 7.4): 1.4909585
• Log P: 1.4909585
• 摩尔折射率: 114.7869 cm^3
• 极化性: 44.81096 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: 1.62
• LOG S: -5.31
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5