4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 741542
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1nc(cn1CC1CCN(Cc2occc2)CC1)C1CC1
• Canonical SMILES: c1coc(c1)CN1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C16H22N4O/c1-2-15(21-9-1)11-19-7-5-13(6-8-19)10-20-12-16(17-18-20)14-3-4-14/h1-2,9,12-14H,3-8,10-11H2
• InChIKey: ZVYUIFIOYDURDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-(furan-2-ylmethyl)piperidine
• 别名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-(2-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66529703
• LogD (pH = 7.4): 1.0872902
• Log P: 2.2035232
• 摩尔折射率: 92.5817 cm^3
• 极化性: 31.045061 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.84
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5