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

• ChemBase编号: 861956
• 分子式: C19H27FN4O2
• 平均质量: 362.4416832
• 单一同位素质量: 362.21180434
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)COCCOC)c1cc(F)ccc1
• Canonical SMILES: COCCOCc1nc(nn1c1cccc(c1)F)CC1CCN(CC1)C
• InChI: InChI=1S/C19H27FN4O2/c1-23-8-6-15(7-9-23)12-18-21-19(14-26-11-10-25-2)24(22-18)17-5-3-4-16(20)13-17/h3-5,13,15H,6-12,14H2,1-2H3
• InChIKey: SDBUZPSMAIWBEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.75125515
• LogD (pH = 7.4): 0.93815637
• Log P: 2.458764
• 摩尔折射率: 100.6736 cm^3
• 极化性: 38.54397 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.0
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8