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

• ChemBase编号: 454355
• 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)NCc2c(nn(c2)C)C)cc1)N(C)C
• Canonical SMILES: Cn1nc(c(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C20H29N5O4S/c1-15-17(14-24(4)22-15)13-21-20(26)16-5-7-18(8-6-16)29-19-9-11-25(12-10-19)30(27,28)23(2)3/h5-8,14,19H,9-13H2,1-4H3,(H,21,26)
• InChIKey: IOPAZFOUYPNLAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.919061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.087078206
• LogD (pH = 7.4): -0.08637769
• Log P: -0.08636874
• 摩尔折射率: 126.4952 cm^3
• 极化性: 44.653587 Å^3
• 极化表面积: 96.77 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: 8
• 质子供体: 1
• Log P: 0.33
• LOG S: -5.92
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5