4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 318243
• 分子式: C20H29N5O4S
• 平均质量: 435.54036
• 单一同位素质量: 435.19402543
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(Cc2n[nH]c(c2)C)C)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C20H29N5O4S/c1-15-13-17(22-21-15)14-24(4)20(26)16-5-7-18(8-6-16)29-19-9-11-25(12-10-19)30(27,28)23(2)3/h5-8,13,19H,9-12,14H2,1-4H3,(H,21,22)
• InChIKey: MFJZYDUQZBPPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.482862
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16312943
• LogD (pH = 7.4): 0.1632922
• Log P: 0.1632943
• 摩尔折射率: 116.2119 cm^3
• 极化性: 44.733532 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: 0.35
• LOG S: -5.49
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 5