2-(1-{[1-(furan-3-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 349047
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1nc(cn1CC1CCN(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C15H22N4O2/c20-7-3-15-11-19(17-16-15)10-13-1-5-18(6-2-13)9-14-4-8-21-12-14/h4,8,11-13,20H,1-3,5-7,9-10H2
• InChIKey: ZOHQTJSAICKURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(furan-3-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(furan-3-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(3-furylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.524856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9106723
• LogD (pH = 7.4): -0.15176803
• Log P: 0.9234904
• 摩尔折射率: 91.7066 cm^3
• 极化性: 30.568027 Å^3
• 极化表面积: 67.32 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: 0.07
• LOG S: -0.37
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6