4-({1-[(4-fluorophenyl)methyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl}methyl)piperazin-2-one

• ChemBase编号: 534625
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: c1(n(nc(n1)CCOC)Cc1ccc(F)cc1)CN1CC(=O)NCC1
• Canonical SMILES: COCCc1nn(c(n1)CN1CCNC(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O2/c1-25-9-6-15-20-16(11-22-8-7-19-17(24)12-22)23(21-15)10-13-2-4-14(18)5-3-13/h2-5H,6-12H2,1H3,(H,19,24)
• InChIKey: NNVPQRQRMFGBKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.587363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90023655
• LogD (pH = 7.4): 0.91172415
• Log P: 0.9118729
• 摩尔折射率: 103.4459 cm^3
• 极化性: 34.681667 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.13
• LOG S: -3.15
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7