N-[2-(methylsulfanyl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 634633
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)CCC(C(=O)NCCSC)C1)CCCc1ccccc1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H26N2O2S/c1-23-13-11-19-18(22)16-9-10-17(21)20(14-16)12-5-8-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,19,22)
• InChIKey: LKAIMDPDXBDDGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.758077
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1340928
• LogD (pH = 7.4): 2.134093
• Log P: 2.134093
• 摩尔折射率: 95.6549 cm^3
• 极化性: 37.17396 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.67
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7