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

• ChemBase编号: 556515
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: n1nc(cn1CC1CNCCC1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1nnn(c1)CC1CCCNC1)Cc1cccnc1
• InChI: InChI=1S/C16H24N6/c1-21(10-14-4-2-6-17-8-14)12-16-13-22(20-19-16)11-15-5-3-7-18-9-15/h2,4,6,8,13,15,18H,3,5,7,9-12H2,1H3
• InChIKey: GJVQOSGCSLXYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3041809
• LogD (pH = 7.4): -2.0902984
• Log P: 0.695815
• 摩尔折射率: 98.6702 cm^3
• 极化性: 33.765865 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: -0.19
• LOG S: -0.23
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6