4-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-2-yl]ethyl}morpholine

• ChemBase编号: 766019
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCCC1CCN1CCOCC1)F
• InChI: InChI=1S/C19H27FN2O3/c1-24-18-6-5-15(20)14-17(18)19(23)22-8-3-2-4-16(22)7-9-21-10-12-25-13-11-21/h5-6,14,16H,2-4,7-13H2,1H3
• InChIKey: GBKWCRPTSWEHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-2-yl]ethyl}morpholine
• IUPAC传统名: 4-{2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-2-yl]ethyl}morpholine
• 别名: 4-{2-[1-(5-fluoro-2-methoxybenzoyl)-2-piperidinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46811205
• LogD (pH = 7.4): 1.865823
• Log P: 2.026506
• 摩尔折射率: 95.3806 cm^3
• 极化性: 36.386322 Å^3
• 极化表面积: 42.01 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: 1.74
• LOG S: -3.24
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5