N-(5-methanesulfonyl-2-methylphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 356620
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2CCC(CC2)c2ccncc2)c(cc1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C19H23N3O3S/c1-14-3-4-17(26(2,24)25)13-18(14)21-19(23)22-11-7-16(8-12-22)15-5-9-20-10-6-15/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3,(H,21,23)
• InChIKey: VKBLLDXTMCPUSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methanesulfonyl-2-methylphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(5-methanesulfonyl-2-methylphenyl)-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-[2-methyl-5-(methylsulfonyl)phenyl]-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.03108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.616868
• LogD (pH = 7.4): 1.7302926
• Log P: 1.7320095
• 摩尔折射率: 103.0646 cm^3
• 极化性: 39.427937 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 0.46
• LOG S: -1.02
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 3