(1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)(phenyl)methanol

• ChemBase编号: 785944
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nnn(c1)C1CCN(Cc2oc(cc2)C)CC1)C(c1ccccc1)O
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)n1nnc(c1)C(c1ccccc1)O
• InChI: InChI=1S/C20H24N4O2/c1-15-7-8-18(26-15)13-23-11-9-17(10-12-23)24-14-19(21-22-24)20(25)16-5-3-2-4-6-16/h2-8,14,17,20,25H,9-13H2,1H3
• InChIKey: VPYKJWRIHKWPHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)(phenyl)methanol
• IUPAC传统名: (1-{1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)(phenyl)methanol
• 别名: (1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.82691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38692933
• LogD (pH = 7.4): 1.3868538
• Log P: 2.2818687
• 摩尔折射率: 111.5743 cm^3
• 极化性: 38.29276 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.87
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5