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

• ChemBase编号: 375097
• 分子式: C19H27N5O4S
• 平均质量: 421.51378
• 单一同位素质量: 421.17837537
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cn(nc2)C)cc1)N(C)C
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H27N5O4S/c1-22(2)29(26,27)24-10-8-18(9-11-24)28-17-6-4-16(5-7-17)19(25)20-12-15-13-21-23(3)14-15/h4-7,13-14,18H,8-12H2,1-3H3,(H,20,25)
• InChIKey: DHQQMELTAGPHAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.21782108
• LogD (pH = 7.4): -0.21773995
• Log P: -0.21773891
• 摩尔折射率: 121.9037 cm^3
• 极化性: 42.8983 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: 0.11
• LOG S: -5.86
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5