5-{1-[1-(furan-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-2-methoxyphenol

• ChemBase编号: 596032
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1n(cc(n1)c1cc(c(cc1)OC)O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COc1ccc(cc1O)c1nnn(c1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H22N4O3/c1-25-19-5-4-14(11-18(19)24)17-13-23(21-20-17)15-6-8-22(9-7-15)12-16-3-2-10-26-16/h2-5,10-11,13,15,24H,6-9,12H2,1H3
• InChIKey: NZMOYXDMEPOQAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(furan-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-2-methoxyphenol
• IUPAC传统名: 5-{1-[1-(furan-2-ylmethyl)piperidin-4-yl]-1,2,3-triazol-4-yl}-2-methoxyphenol
• 别名: 5-{1-[1-(2-furylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.513773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3683408
• LogD (pH = 7.4): 1.3955636
• Log P: 2.1923723
• 摩尔折射率: 108.9813 cm^3
• 极化性: 38.55559 Å^3
• 极化表面积: 76.55 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: 6
• 质子供体: 1
• Log P: 1.42
• LOG S: -1.99
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5