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

• ChemBase编号: 754260
• 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(Cc1ncccc1)C)C)C1CCNCC1
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C17H26N6/c1-14(11-15-5-3-4-8-19-15)22(2)12-16-13-23(21-20-16)17-6-9-18-10-7-17/h3-5,8,13-14,17-18H,6-7,9-12H2,1-2H3
• InChIKey: ZTWYLTXSUIBOSB-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-2-yl)propan-2-yl]amine
• IUPAC传统名: methyl({[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl})[1-(pyridin-2-yl)propan-2-yl]amine
• 别名: N-methyl-N-[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)methyl]-1-pyridin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1446652
• LogD (pH = 7.4): -1.9544514
• Log P: 0.9287172
• 摩尔折射率: 102.547 cm^3
• 极化性: 35.534416 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: -0.17
• LOG S: -0.35
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6