4-{2-[1-(3-chloro-4-fluorobenzoyl)piperidin-2-yl]ethyl}morpholine

• ChemBase编号: 738994
• 分子式: C18H24ClFN2O2
• 平均质量: 354.8467632
• 单一同位素质量: 354.15103392
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(N1CCCCC1CCN1CCOCC1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H24ClFN2O2/c19-16-13-14(4-5-17(16)20)18(23)22-7-2-1-3-15(22)6-8-21-9-11-24-12-10-21/h4-5,13,15H,1-3,6-12H2
• InChIKey: LDFNIBBDDSFMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(3-chloro-4-fluorobenzoyl)piperidin-2-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[1-(3-chloro-4-fluorobenzoyl)piperidin-2-yl]ethyl}morpholine
• 别名: 4-{2-[1-(3-chloro-4-fluorobenzoyl)-2-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1952151
• LogD (pH = 7.4): 2.616094
• Log P: 2.7882218
• 摩尔折射率: 93.7222 cm^3
• 极化性: 35.781166 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.27
• LOG S: -3.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4