2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(3-fluorophenyl)ethan-1-one

• ChemBase编号: 556733
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C(=O)(N1CCC(CC1)OCC)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: CCOC1CCN(CC1)C(=O)C(c1cccc(c1)F)N(C)C
• InChI: InChI=1S/C17H25FN2O2/c1-4-22-15-8-10-20(11-9-15)17(21)16(19(2)3)13-6-5-7-14(18)12-13/h5-7,12,15-16H,4,8-11H2,1-3H3
• InChIKey: YHMWJFIRWRIOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(3-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-(4-ethoxypiperidin-1-yl)-2-(3-fluorophenyl)ethanone
• 别名: 2-(4-ethoxy-1-piperidinyl)-1-(3-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24087098
• LogD (pH = 7.4): 1.5728921
• Log P: 1.7056876
• 摩尔折射率: 85.4867 cm^3
• 极化性: 32.9407 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.62
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5