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

• ChemBase编号: 325178
• 分子式: C15H27N3O3S
• 平均质量: 329.45818
• 单一同位素质量: 329.17731274
• SMILES: N1(C(=O)CCC(C(=O)NCCSC)C1)CCN1CCOCC1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C15H27N3O3S/c1-22-11-4-16-15(20)13-2-3-14(19)18(12-13)6-5-17-7-9-21-10-8-17/h13H,2-12H2,1H3,(H,16,20)
• InChIKey: XHZWUNMIOQXVOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.76918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.403321
• LogD (pH = 7.4): -0.55811375
• Log P: -0.52346593
• 摩尔折射率: 88.7799 cm^3
• 极化性: 34.627747 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -0.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6