ethyl({[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 506487
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1n(cc(n1)CN(Cc1cnccc1)CC)C1CCNCC1
• Canonical SMILES: CCN(Cc1nnn(c1)C1CCNCC1)Cc1cccnc1
• InChI: InChI=1S/C16H24N6/c1-2-21(11-14-4-3-7-18-10-14)12-15-13-22(20-19-15)16-5-8-17-9-6-16/h3-4,7,10,13,16-17H,2,5-6,8-9,11-12H2,1H3
• InChIKey: NHGBVONVNUHJEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: ethyl({[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: N-[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)methyl]-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6672952
• LogD (pH = 7.4): -2.1039083
• Log P: 0.5504655
• 摩尔折射率: 98.6996 cm^3
• 极化性: 33.765724 Å^3
• 极化表面积: 58.87 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: -0.28
• LOG S: -0.15
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6