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

• ChemBase编号: 626262
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(oc(cc1)C)c1ccc(CN2CCC(c3nnc[nH]3)CC2)cc1
• Canonical SMILES: Cc1ccc(o1)c1ccc(cc1)CN1CCC(CC1)c1[nH]cnn1
• InChI: InChI=1S/C19H22N4O/c1-14-2-7-18(24-14)16-5-3-15(4-6-16)12-23-10-8-17(9-11-23)19-20-13-21-22-19/h2-7,13,17H,8-12H2,1H3,(H,20,21,22)
• InChIKey: GVIISFPXCIUPPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.772882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9895024
• LogD (pH = 7.4): 0.6636644
• Log P: 2.0393229
• 摩尔折射率: 96.6854 cm^3
• 极化性: 37.217773 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.95
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4