2-(3-fluorophenoxy)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 679750
• 分子式: C19H26FN3O3
• 平均质量: 363.4264432
• 单一同位素质量: 363.19581993
• SMILES: C(=O)(N1CCCCC1)CN1CCN(C(=O)COc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H26FN3O3/c20-16-5-4-6-17(13-16)26-15-19(25)23-11-9-21(10-12-23)14-18(24)22-7-2-1-3-8-22/h4-6,13H,1-3,7-12,14-15H2
• InChIKey: DGRAXUXMEMEDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxy)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-fluorophenoxy)-1-{4-[2-oxo-2-(piperidin-1-yl)ethyl]piperazin-1-yl}ethanone
• 别名: 1-[(3-fluorophenoxy)acetyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.563
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48422217
• LogD (pH = 7.4): 0.88409454
• Log P: 0.89254785
• 摩尔折射率: 96.3301 cm^3
• 极化性: 37.13643 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.06
• LOG S: -3.61
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5