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

• ChemBase编号: 506359
• 分子式: C16H31N5
• 平均质量: 293.45084
• 单一同位素质量: 293.25794602
• SMILES: n1nc(cn1CC1CCN(CC1)CCCCCC)CNC
• Canonical SMILES: CCCCCCN1CCC(CC1)Cn1nnc(c1)CNC
• InChI: InChI=1S/C16H31N5/c1-3-4-5-6-9-20-10-7-15(8-11-20)13-21-14-16(12-17-2)18-19-21/h14-15,17H,3-13H2,1-2H3
• InChIKey: YDHMCDOJLRRHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(1-hexylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)(methyl)amine
• IUPAC传统名: ({1-[(1-hexylpiperidin-4-yl)methyl]-1,2,3-triazol-4-yl}methyl)(methyl)amine
• 别名: ({1-[(1-hexylpiperidin-4-yl)methyl]-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): -3.5152256
• LogD (pH = 7.4): -0.61292124
• Log P: 2.360494
• 摩尔折射率: 99.3889 cm^3
• 极化性: 34.28533 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: 2.16
• LOG S: -2.18
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 11