4-[(5-{[3-(benzyloxy)propyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 422145
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: n1(c(nnc1SCCCOCc1ccccc1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCCCOCc2ccccc2)nnc1CC1CCNCC1
• InChI: InChI=1S/C19H28N4OS/c1-23-18(14-16-8-10-20-11-9-16)21-22-19(23)25-13-5-12-24-15-17-6-3-2-4-7-17/h2-4,6-7,16,20H,5,8-15H2,1H3
• InChIKey: UIQKQMBZFRFRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-{[3-(benzyloxy)propyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 4-[(5-{[3-(benzyloxy)propyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[(5-{[3-(benzyloxy)propyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75250804
• LogD (pH = 7.4): -0.2951741
• Log P: 2.4793909
• 摩尔折射率: 106.376 cm^3
• 极化性: 40.511898 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.62
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9