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

• ChemBase编号: 332059
• 分子式: C16H29N3O3S
• 平均质量: 343.48476
• 单一同位素质量: 343.1929628
• SMILES: N1(C(=O)CCC(C(=O)NCCSC)C1)CCCN1CCOCC1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)CCCN1CCOCC1
• InChI: InChI=1S/C16H29N3O3S/c1-23-12-5-17-16(21)14-3-4-15(20)19(13-14)7-2-6-18-8-10-22-11-9-18/h14H,2-13H2,1H3,(H,17,21)
• InChIKey: LNTKSWSYZNOMHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.721419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8776376
• LogD (pH = 7.4): -0.58294564
• Log P: -0.4635062
• 摩尔折射率: 93.6453 cm^3
• 极化性: 36.462883 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.73
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7