3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 831379
• 分子式: C20H29N5O4S
• 平均质量: 435.54036
• 单一同位素质量: 435.19402543
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N(Cc3nc(c[nH]3)C)C)ccc2)CC1)N(C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H29N5O4S/c1-15-13-21-19(22-15)14-24(4)20(26)16-6-5-7-18(12-16)29-17-8-10-25(11-9-17)30(27,28)23(2)3/h5-7,12-13,17H,8-11,14H2,1-4H3,(H,21,22)
• InChIKey: ZQAFWXVURRXTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• IUPAC传统名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide
• 别名: 3-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96416414
• LogD (pH = 7.4): -0.35506096
• Log P: -0.3358563
• 摩尔折射率: 114.7703 cm^3
• 极化性: 44.743565 Å^3
• 极化表面积: 98.84 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: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -5.5
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 5