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

• ChemBase编号: 653865
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: N1(C(=O)CCC(C(=O)NCCCSC)C1)CCCN1CCOCC1
• Canonical SMILES: CSCCCNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C17H31N3O3S/c1-24-13-2-6-18-17(22)15-4-5-16(21)20(14-15)8-3-7-19-9-11-23-12-10-19/h15H,2-14H2,1H3,(H,18,22)
• InChIKey: MHOLFLGKKKDAAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.795915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6617705
• LogD (pH = 7.4): -0.36707842
• Log P: -0.247639
• 摩尔折射率: 98.3567 cm^3
• 极化性: 38.2986 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8