4-({5-[5-(methoxymethyl)furan-2-yl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 389703
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)CC(F)(F)F)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)c1nc(nn1CC(F)(F)F)CC1CCN(CC1)C
• InChI: InChI=1S/C17H23F3N4O2/c1-23-7-5-12(6-8-23)9-15-21-16(24(22-15)11-17(18,19)20)14-4-3-13(26-14)10-25-2/h3-4,12H,5-11H2,1-2H3
• InChIKey: ASNHOTPZQXNUAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66834736
• LogD (pH = 7.4): 1.0205292
• Log P: 2.5426743
• 摩尔折射率: 113.4485 cm^3
• 极化性: 34.299473 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.07
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 7