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

• ChemBase编号: 368873
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)CCC(C(=O)NCCSC)C1)CCc1ncccc1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C16H23N3O2S/c1-22-11-9-18-16(21)13-5-6-15(20)19(12-13)10-7-14-4-2-3-8-17-14/h2-4,8,13H,5-7,9-12H2,1H3,(H,18,21)
• InChIKey: CVRILUJQNIGRPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.44792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45770237
• LogD (pH = 7.4): 0.5010909
• Log P: 0.5016753
• 摩尔折射率: 88.3192 cm^3
• 极化性: 34.44172 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.87
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6