1-[(2-methoxyphenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 313278
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSC)Cc1c(OC)cccc1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)Cc1ccccc1OC
• InChI: InChI=1S/C17H24N2O3S/c1-22-15-6-4-3-5-13(15)11-19-12-14(7-8-16(19)20)17(21)18-9-10-23-2/h3-6,14H,7-12H2,1-2H3,(H,18,21)
• InChIKey: ICLFPUULVZHSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-[2-(methylthio)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.49
• LOG S: -3.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3

JChem

• LogD (pH = 5.5): 1.2431917
• LogD (pH = 7.4): 1.2431918
• Log P: 1.2431918
• 摩尔折射率: 92.7621 cm^3
• 极化性: 36.01527 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.574307
• 质子受体: 3
• 质子供体: 1