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

• ChemBase编号: 858766
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: n1(c(nnc1SCc1nc(on1)C1OCCC1)CC1CCNCC1)C
• Canonical SMILES: Cn1c(SCc2noc(n2)C2CCCO2)nnc1CC1CCNCC1
• InChI: InChI=1S/C16H24N6O2S/c1-22-14(9-11-4-6-17-7-5-11)19-20-16(22)25-10-13-18-15(24-21-13)12-3-2-8-23-12/h11-12,17H,2-10H2,1H3
• InChIKey: TWCXVLLTTIMKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-({[5-(oxolan-2-yl)-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-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)-1,2,4-triazol-3-yl]methyl}piperidine
• 别名: 4-{[4-methyl-5-({[5-(tetrahydrofuran-2-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4224343
• LogD (pH = 7.4): -1.8807774
• Log P: 0.93301594
• 摩尔折射率: 98.8727 cm^3
• 极化性: 36.803177 Å^3
• 极化表面积: 90.89 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: 7
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.27
• 极化表面积: 90.89 Å^2
• 可自由旋转的化学键: 6