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

• ChemBase编号: 307935
• 分子式: C12H20N4
• 平均质量: 220.314
• 单一同位素质量: 220.16879666
• SMILES: n12c(nnc1CCCCC2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C12H20N4/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10/h10,13H,1-9H2
• InChIKey: DVTCCRCRTAQHFQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09025348

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6356847
• LogD (pH = 7.4): -1.919338
• Log P: 0.5838478
• 摩尔折射率: 65.536 cm^3
• 极化性: 24.508768 Å^3
• 极化表面积: 42.74 Å^2