1-[2-(4-methoxyphenyl)ethyl]-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 580072
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CCC(C(=O)NCCSC)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O3S/c1-23-16-6-3-14(4-7-16)9-11-20-13-15(5-8-17(20)21)18(22)19-10-12-24-2/h3-4,6-7,15H,5,8-13H2,1-2H3,(H,19,22)
• InChIKey: IJXXJOQCGKQEIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-[2-(methylsulfanyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-[2-(methylthio)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.645984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.531853
• LogD (pH = 7.4): 1.5318531
• Log P: 1.5318531
• 摩尔折射率: 97.5171 cm^3
• 极化性: 37.855667 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.16
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6