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

• ChemBase编号: 663813
• 分子式: C19H27N5O4S
• 平均质量: 421.51378
• 单一同位素质量: 421.17837537
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(C(=O)N(Cc3[nH]ncc3)C)ccc2)CC1)N(C)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)S(=O)(=O)N(C)C)Cc1ccn[nH]1
• InChI: InChI=1S/C19H27N5O4S/c1-22(2)29(26,27)24-11-8-17(9-12-24)28-18-6-4-5-15(13-18)19(25)23(3)14-16-7-10-20-21-16/h4-7,10,13,17H,8-9,11-12,14H2,1-3H3,(H,20,21)
• InChIKey: DRUBCHJSLPCEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: 3-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: 3-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.973821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.19788459
• LogD (pH = 7.4): -0.19774076
• Log P: -0.19773778
• 摩尔折射率: 111.4619 cm^3
• 极化性: 42.97721 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: -4.69
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 5