N-ethyl-4-hydroxy-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 736360
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(CCN(C(=O)C1(CCN(CC1)C)O)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)C1(O)CCN(CC1)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H28N2O4S/c1-4-20(17(21)18(22)9-11-19(3)12-10-18)13-14-25(23,24)16-7-5-15(2)6-8-16/h5-8,22H,4,9-14H2,1-3H3
• InChIKey: LHDGTNXVIJAGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-hydroxy-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-4-hydroxy-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]piperidine-4-carboxamide
• 别名: N-ethyl-4-hydroxy-1-methyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.727553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8516337
• LogD (pH = 7.4): 0.4102754
• Log P: 0.519217
• 摩尔折射率: 98.8382 cm^3
• 极化性: 39.13008 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.35
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6