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

• ChemBase编号: 551806
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1n[nH]c(n1)c1cc(CN(CC2CN(CCC2)CC)C)ccc1
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C17H26N6/c1-3-23-9-5-7-15(13-23)12-22(2)11-14-6-4-8-16(10-14)17-18-20-21-19-17/h4,6,8,10,15H,3,5,7,9,11-13H2,1-2H3,(H,18,19,20,21)
• InChIKey: UCDQHCWRUGTRJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpiperidin-3-yl)methyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: [(1-ethylpiperidin-3-yl)methyl](methyl){[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: 1-(1-ethylpiperidin-3-yl)-N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]methanamine

理论计算性质

JChem

• Acid pKa: 4.2383633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1772766
• LogD (pH = 7.4): -0.4362546
• Log P: 0.09195916
• 摩尔折射率: 106.8818 cm^3
• 极化性: 36.40902 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.84
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6