1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 593942
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2cc(c3[nH]ncc3)ccc2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)N(C)C)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C17H23N5O3S/c1-21(2)26(24,25)22-10-7-13(8-11-22)17(23)19-15-5-3-4-14(12-15)16-6-9-18-20-16/h3-6,9,12-13H,7-8,10-11H2,1-2H3,(H,18,20)(H,19,23)
• InChIKey: FHNZDMDDPMZOIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(dimethylsulfamoyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(dimethylamino)sulfonyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.934145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2820648
• LogD (pH = 7.4): 0.28220898
• Log P: 0.28222337
• 摩尔折射率: 101.7887 cm^3
• 极化性: 40.118633 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.19
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3