1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 415438
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1CCN(c2nccnc2)CC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H26FN5O2/c22-18-4-2-17(3-5-18)15-27-9-1-6-21(29,20(27)28)16-25-10-12-26(13-11-25)19-14-23-7-8-24-19/h2-5,7-8,14,29H,1,6,9-13,15-16H2
• InChIKey: MBJUBENEPZTQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-{[4-(pyrazin-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1131918
• LogD (pH = 7.4): 0.59461796
• Log P: 1.0766995
• 摩尔折射率: 108.6089 cm^3
• 极化性: 41.112717 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 1.36
• LOG S: -3.27
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5