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

• ChemBase编号: 776447
• 分子式: C17H33N5
• 平均质量: 307.47742
• 单一同位素质量: 307.27359608
• SMILES: n1n(cc(n1)CNC)C1CCN(CC1)CC(CC)CCCC
• Canonical SMILES: CCCCC(CN1CCC(CC1)n1nnc(c1)CNC)CC
• InChI: InChI=1S/C17H33N5/c1-4-6-7-15(5-2)13-21-10-8-17(9-11-21)22-14-16(12-18-3)19-20-22/h14-15,17-18H,4-13H2,1-3H3
• InChIKey: HQBJEONIZQQTRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1856668
• LogD (pH = 7.4): -0.5019951
• Log P: 2.7094347
• 摩尔折射率: 103.6435 cm^3
• 极化性: 36.129044 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.54
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 12