1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 722904
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(noc1c1ccccc1)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H24N6O/c1-3-7-16(8-4-1)19-21-20(24-27-19)25-13-10-15(11-14-25)18-23-22-17-9-5-2-6-12-26(17)18/h1,3-4,7-8,15H,2,5-6,9-14H2
• InChIKey: WSZPFAOLWCPGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)-4-piperidinyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2375872
• LogD (pH = 7.4): 3.2395725
• Log P: 3.239598
• 摩尔折射率: 116.9929 cm^3
• 极化性: 39.102978 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.93
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3