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

• ChemBase编号: 663470
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(nnc1CO)CC1CCN(Cc2ccc(c3occc3)cc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)CC1CCN(CC1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H26N4O2/c1-24-20(22-23-21(24)15-26)13-16-8-10-25(11-9-16)14-17-4-6-18(7-5-17)19-3-2-12-27-19/h2-7,12,16,26H,8-11,13-15H2,1H3
• InChIKey: VUVCIQZXCUGAMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5523367
• LogD (pH = 7.4): 0.036295466
• Log P: 1.654054
• 摩尔折射率: 107.1504 cm^3
• 极化性: 41.50234 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: 1.74
• LOG S: -2.35
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6