4-{2-[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-2-yl]ethyl}morpholine

• ChemBase编号: 674220
• 分子式: C19H26ClFN2O2
• 平均质量: 368.8733432
• 单一同位素质量: 368.16668398
• SMILES: C(=O)(c1c(c(ccc1F)C)Cl)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCCCC1CCN1CCOCC1)Cl)C
• InChI: InChI=1S/C19H26ClFN2O2/c1-14-5-6-16(21)17(18(14)20)19(24)23-8-3-2-4-15(23)7-9-22-10-12-25-13-11-22/h5-6,15H,2-4,7-13H2,1H3
• InChIKey: UMLCWKJSYCQANA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-2-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[1-(2-chloro-6-fluoro-3-methylbenzoyl)piperidin-2-yl]ethyl}morpholine
• 别名: 4-{2-[1-(2-chloro-6-fluoro-3-methylbenzoyl)-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): 1.7713512
• LogD (pH = 7.4): 3.1497939
• Log P: 3.3016434
• 摩尔折射率: 98.7634 cm^3
• 极化性: 37.533485 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: 1.9
• LOG S: -3.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4