1-(oxan-4-yl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazine

• ChemBase编号: 323832
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCN(C3CCOCC3)CC2)cc1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H24N6O/c1-3-15(17-18-20-21-19-17)4-2-14(1)13-22-7-9-23(10-8-22)16-5-11-24-12-6-16/h1-4,16H,5-13H2,(H,18,19,20,21)
• InChIKey: BYGNGNOOJBIYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-(oxan-4-yl)-4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazine
• 别名: 1-(tetrahydro-2H-pyran-4-yl)-4-[4-(2H-tetrazol-5-yl)benzyl]piperazine

理论计算性质

Provided by Chembridge

• LOG S: -2.47
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.2

JChem

• 摩尔折射率: 106.4885 cm^3
• 极化性: 36.356754 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.483858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5303229
• LogD (pH = 7.4): -0.05095523
• Log P: 0.16629285