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

• ChemBase编号: 386978
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1n(cc(n1)CN(C(c1cnccc1)CC)C)C1CCNCC1
• Canonical SMILES: CCC(c1cccnc1)N(Cc1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C17H26N6/c1-3-17(14-5-4-8-19-11-14)22(2)12-15-13-23(21-20-15)16-6-9-18-10-7-16/h4-5,8,11,13,16-18H,3,6-7,9-10,12H2,1-2H3
• InChIKey: CUXJBKVILKOFGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3749466
• LogD (pH = 7.4): -1.5656677
• Log P: 1.132755
• 摩尔折射率: 102.8938 cm^3
• 极化性: 35.60794 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: 0.03
• LOG S: -0.52
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6