2-[2-(4-fluorophenyl)piperidin-1-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 620290
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: N1(CC(=O)N2CCOCC2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1CC(=O)N1CCOCC1
• InChI: InChI=1S/C17H23FN2O2/c18-15-6-4-14(5-7-15)16-3-1-2-8-20(16)13-17(21)19-9-11-22-12-10-19/h4-7,16H,1-3,8-13H2
• InChIKey: GRDXQAASPUYGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)piperidin-1-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[2-(4-fluorophenyl)piperidin-1-yl]-1-(morpholin-4-yl)ethanone
• 别名: 4-{[2-(4-fluorophenyl)-1-piperidinyl]acetyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.17657675
• LogD (pH = 7.4): 1.6593786
• Log P: 1.8673701
• 摩尔折射率: 83.404 cm^3
• 极化性: 32.220654 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.59
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3