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

• ChemBase编号: 582536
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CCOCC)c1ccc(cc1)F
• Canonical SMILES: CCOCCc1nc(nn1c1ccc(cc1)F)CC1CCN(CC1)C
• InChI: InChI=1S/C19H27FN4O/c1-3-25-13-10-19-21-18(14-15-8-11-23(2)12-9-15)22-24(19)17-6-4-16(20)5-7-17/h4-7,15H,3,8-14H2,1-2H3
• InChIKey: DFTADNDXBDDDCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-ethoxyethyl)-1-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[5-(2-ethoxyethyl)-1-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[5-(2-ethoxyethyl)-1-(4-fluorophenyl)-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): -0.09838261
• LogD (pH = 7.4): 1.5875272
• Log P: 3.1183944
• 摩尔折射率: 99.0781 cm^3
• 极化性: 37.760277 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.53
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7