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

• ChemBase编号: 488515
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)Cc1ccccc1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1Cc1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C21H26N4O2/c1-24-11-9-16(10-12-24)13-20-22-21(19-8-7-18(15-26)27-19)25(23-20)14-17-5-3-2-4-6-17/h2-8,16,26H,9-15H2,1H3
• InChIKey: FOXSFZJNYGRIHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.686721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4627822
• LogD (pH = 7.4): 1.2259953
• Log P: 2.7484257
• 摩尔折射率: 127.8598 cm^3
• 极化性: 40.82209 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: 2.09
• LOG S: -2.65
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6