N-(5-methanesulfonamido-2-methylphenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 652519
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1cc(NS(=O)(=O)C)ccc1C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C19H24N4O3S/c1-14-8-9-16(22-27(2,25)26)12-17(14)21-19(24)23-11-4-3-7-18(23)15-6-5-10-20-13-15/h5-6,8-10,12-13,18,22H,3-4,7,11H2,1-2H3,(H,21,24)
• InChIKey: KKEWZIXLRVVBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methanesulfonamido-2-methylphenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-methanesulfonamido-2-methylphenyl)-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-{2-methyl-5-[(methylsulfonyl)amino]phenyl}-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.025885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5596907
• LogD (pH = 7.4): 1.6263953
• Log P: 1.6282573
• 摩尔折射率: 105.3834 cm^3
• 极化性: 40.602306 Å^3
• 极化表面积: 91.4 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: 1.73
• LOG S: -2.21
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3