4-[(2-fluorophenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one

• ChemBase编号: 838757
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: C(C1N(Cc2c(F)cccc2)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C18H24FN3O2/c19-15-7-3-2-6-14(15)13-22-11-8-20-18(24)16(22)12-17(23)21-9-4-1-5-10-21/h2-3,6-7,16H,1,4-5,8-13H2,(H,20,24)
• InChIKey: JZRZNOBKTMFDQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-3-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-2-one
• 别名: 4-(2-fluorobenzyl)-3-[2-oxo-2-(1-piperidinyl)ethyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.58073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7961831
• LogD (pH = 7.4): 1.1900017
• Log P: 1.1982644
• 摩尔折射率: 89.9385 cm^3
• 极化性: 34.59185 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -1.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4