1-[(4-methanesulfonylphenyl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 679412
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: S(=O)(=O)(c1ccc(CN2C(C(=O)NC)CCCC2)cc1)C
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C15H22N2O3S/c1-16-15(18)14-5-3-4-10-17(14)11-12-6-8-13(9-7-12)21(2,19)20/h6-9,14H,3-5,10-11H2,1-2H3,(H,16,18)
• InChIKey: JMZGTJZZKVZBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methanesulfonylphenyl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(4-methanesulfonylphenyl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: N-methyl-1-[4-(methylsulfonyl)benzyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.868323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5040459
• LogD (pH = 7.4): 0.70864475
• Log P: 0.7119903
• 摩尔折射率: 83.2951 cm^3
• 极化性: 33.049473 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.29
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4