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

• ChemBase编号: 706691
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1CC(=O)NCC1)O
• Canonical SMILES: O=C1NCCN(C1)CC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN3O3/c18-14-5-2-1-4-13(14)10-21-8-3-6-17(24,16(21)23)12-20-9-7-19-15(22)11-20/h1-2,4-5,24H,3,6-12H2,(H,19,22)
• InChIKey: QJJFLHNGEQYKBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.412259
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.139427
• LogD (pH = 7.4): -0.14922142
• Log P: -0.097461164
• 摩尔折射率: 86.8951 cm^3
• 极化性: 33.41697 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.6
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4