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

• ChemBase编号: 554421
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(c(nnc1SCc1nc(on1)c1ccccc1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCc2noc(n2)c2ccccc2)nnc1CC1CCNCC1
• InChI: InChI=1S/C18H22N6OS/c1-24-16(11-13-7-9-19-10-8-13)21-22-18(24)26-12-15-20-17(25-23-15)14-5-3-2-4-6-14/h2-6,13,19H,7-12H2,1H3
• InChIKey: MDYZTVXQMVPHDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89931005
• LogD (pH = 7.4): -0.3576531
• Log P: 2.4561403
• 摩尔折射率: 115.7939 cm^3
• 极化性: 39.690273 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.85
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6