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

• ChemBase编号: 143692
• 分子式: C12H22Cl2N4
• 平均质量: 293.23588
• 单一同位素质量: 292.12215208
• SMILES: C1CCc2nnc(n2CC1)C1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)c1nnc2n1CCCCC2.Cl.Cl
• InChI: InChI=1S/C12H20N4.2ClH/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10;;/h10,13H,1-9H2;2*1H
• InChIKey: DXYKZYXLJLCRNZ-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 dihydrochloride
• IUPAC传统名: 4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine dihydrochloride
• 别名: 3-Piperidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine dihydrochloride

登记号

• MDL号: MFCD13186271
• PubChem SID: 162237909
• PubChem CID: 47000776

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
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H22Cl2N4

详细说明

Sigma Aldrich - CBR00663

Other Notes
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