1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4-(4-fluorophenyl)butan-1-one

• ChemBase编号: 732970
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H27FN2O2/c1-20(2)11-10-17-14-21(12-13-23-17)18(22)5-3-4-15-6-8-16(19)9-7-15/h6-9,17H,3-5,10-14H2,1-2H3
• InChIKey: NBZZVVSGMZZWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}-4-(4-fluorophenyl)butan-1-one
• 别名: (2-{4-[4-(4-fluorophenyl)butanoyl]-2-morpholinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0586776
• LogD (pH = 7.4): 0.46838242
• Log P: 2.2031138
• 摩尔折射率: 90.0288 cm^3
• 极化性: 34.78227 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 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: -2.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6