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

• ChemBase编号: 492152
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1(c(nnc1SC)CC1CCN(CC2COCC2)CC1)c1ccccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1)CC1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C20H28N4OS/c1-26-20-22-21-19(24(20)18-5-3-2-4-6-18)13-16-7-10-23(11-8-16)14-17-9-12-25-15-17/h2-6,16-17H,7-15H2,1H3
• InChIKey: CTNUNRAVMLIESU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5381026
• LogD (pH = 7.4): 0.49363372
• Log P: 2.9054928
• 摩尔折射率: 119.7906 cm^3
• 极化性: 42.390842 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.69
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6