1-(pyridin-2-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 661085
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)C2CN(c3ncccc3)CCC2)cc1)N
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H22N4O3S/c19-26(24,25)16-8-6-14(7-9-16)12-21-18(23)15-4-3-11-22(13-15)17-5-1-2-10-20-17/h1-2,5-10,15H,3-4,11-13H2,(H,21,23)(H2,19,24,25)
• InChIKey: SNXLQSOVEAUHHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(pyridin-2-yl)-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.217322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5546011
• LogD (pH = 7.4): 1.390061
• Log P: 1.4343302
• 摩尔折射率: 100.3605 cm^3
• 极化性: 38.827065 Å^3
• 极化表面积: 105.39 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: 4
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.24
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 5