4-{[1-(4-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]methyl}morpholine

• ChemBase编号: 603316
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1ccc(cc1)F)CN1CCOCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CN1CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN5O/c1-24-8-6-16(7-9-24)14-19-22-20(15-25-10-12-27-13-11-25)26(23-19)18-4-2-17(21)3-5-18/h2-5,16H,6-15H2,1H3
• InChIKey: HWAXRHRYSNAKNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.86849564
• LogD (pH = 7.4): 0.88244027
• Log P: 2.4051719
• 摩尔折射率: 105.6802 cm^3
• 极化性: 40.479305 Å^3
• 极化表面积: 46.42 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: 0
• Log P: 2.68
• LOG S: -3.2
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5