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

• ChemBase编号: 374338
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-6-7-19(27-15)18-5-3-4-16(12-18)13-25-10-8-17(9-11-25)21-23-22-20(14-26)24(21)2/h3-7,12,17,26H,8-11,13-14H2,1-2H3
• InChIKey: QVDDLWJPTCIGJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3225023
• LogD (pH = 7.4): 0.39770797
• Log P: 1.6650139
• 摩尔折射率: 107.725 cm^3
• 极化性: 41.42313 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: 2.4
• LOG S: -2.91
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5