{[1-(1-cycloheptylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}diethylamine

• ChemBase编号: 765852
• 分子式: C19H35N5
• 平均质量: 333.5147
• 单一同位素质量: 333.28924615
• SMILES: n1n(cc(n1)CN(CC)CC)C1CCN(CC1)C1CCCCCC1
• Canonical SMILES: CCN(Cc1nnn(c1)C1CCN(CC1)C1CCCCCC1)CC
• InChI: InChI=1S/C19H35N5/c1-3-22(4-2)15-17-16-24(21-20-17)19-11-13-23(14-12-19)18-9-7-5-6-8-10-18/h16,18-19H,3-15H2,1-2H3
• InChIKey: MFTLIGNZJGXUKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(1-cycloheptylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}diethylamine
• IUPAC传统名: {[1-(1-cycloheptylpiperidin-4-yl)-1,2,3-triazol-4-yl]methyl}diethylamine
• 别名: N-{[1-(1-cycloheptylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3325374
• LogD (pH = 7.4): 0.0291847
• Log P: 3.02736
• 摩尔折射率: 111.9024 cm^3
• 极化性: 39.084034 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.97
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8