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

• ChemBase编号: 686707
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H26FN3O3/c1-26-15-6-5-14(16(20)11-15)13-23-10-7-21-19(25)17(23)12-18(24)22-8-3-2-4-9-22/h5-6,11,17H,2-4,7-10,12-13H2,1H3,(H,21,25)
• InChIKey: HYEZMSLKHNTJHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.312649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8030094
• LogD (pH = 7.4): 1.0366242
• Log P: 1.040593
• 摩尔折射率: 96.4017 cm^3
• 极化性: 37.132137 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -1.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4