1-(benzylsulfamoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 534667
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S(=O)(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)NCc1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)S(=O)(=O)NCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C19H24N4O3S/c24-19(21-15-18-8-4-5-11-20-18)17-9-12-23(13-10-17)27(25,26)22-14-16-6-2-1-3-7-16/h1-8,11,17,22H,9-10,12-15H2,(H,21,24)
• InChIKey: AOEJENBZSUPTTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzylsulfamoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(benzylsulfamoyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(benzylamino)sulfonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.998653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.46432993
• LogD (pH = 7.4): 0.48198572
• Log P: 0.48231408
• 摩尔折射率: 103.1786 cm^3
• 极化性: 41.078964 Å^3
• 极化表面积: 91.4 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: -0.1
• LOG S: -1.96
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5