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

• ChemBase编号: 849929
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: n1(c(nnc1SCc1nc(no1)C(C)C)CC1CCNCC1)C
• Canonical SMILES: CC(c1noc(n1)CSc1nnc(n1C)CC1CCNCC1)C
• InChI: InChI=1S/C15H24N6OS/c1-10(2)14-17-13(22-20-14)9-23-15-19-18-12(21(15)3)8-11-4-6-16-7-5-11/h10-11,16H,4-9H2,1-3H3
• InChIKey: WDPVOEIPEGXFOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-({[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
• IUPAC传统名: 4-[(5-{[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 4-[(5-{[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]thio}-4-methyl-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): -1.5570166
• LogD (pH = 7.4): -1.0153613
• Log P: 1.798432
• 摩尔折射率: 94.3344 cm^3
• 极化性: 34.88786 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: 0.22
• LOG S: -2.14
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6