3-(3,4-difluorophenyl)-1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}propan-1-one

• ChemBase编号: 761562
• 分子式: C17H24F2N2O2
• 平均质量: 326.3814664
• 单一同位素质量: 326.18058446
• SMILES: N1(C(=O)CCc2cc(c(cc2)F)F)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)CCc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C17H24F2N2O2/c1-20(2)8-7-14-12-21(9-10-23-14)17(22)6-4-13-3-5-15(18)16(19)11-13/h3,5,11,14H,4,6-10,12H2,1-2H3
• InChIKey: GPUXOJLTRVFESO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-difluorophenyl)-1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}propan-1-one
• IUPAC传统名: 3-(3,4-difluorophenyl)-1-{2-[2-(dimethylamino)ethyl]morpholin-4-yl}propan-1-one
• 别名: (2-{4-[3-(3,4-difluorophenyl)propanoyl]-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): -1.3605442
• LogD (pH = 7.4): 0.16651571
• Log P: 1.901247
• 摩尔折射率: 85.6442 cm^3
• 极化性: 32.656773 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.04
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5