1-methyl-4-{3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}piperidine

• ChemBase编号: 655255
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(n(nc(n1)CCSC)C1CCN(CC1)C)C1COCC1
• Canonical SMILES: CSCCc1nc(n(n1)C1CCN(CC1)C)C1CCOC1
• InChI: InChI=1S/C15H26N4OS/c1-18-7-3-13(4-8-18)19-15(12-5-9-20-11-12)16-14(17-19)6-10-21-2/h12-13H,3-11H2,1-2H3
• InChIKey: WBJDRSNYOCLLBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl}piperidine
• IUPAC传统名: 1-methyl-4-{3-[2-(methylsulfanyl)ethyl]-5-(oxolan-3-yl)-1,2,4-triazol-1-yl}piperidine
• 别名: 1-methyl-4-[3-[2-(methylthio)ethyl]-5-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5849007
• LogD (pH = 7.4): 0.17566296
• Log P: 1.429239
• 摩尔折射率: 99.7286 cm^3
• 极化性: 33.780357 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.2
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5