2-(dimethylamino)-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 365142
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(C(=O)CN(C)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)COc1ccc(cc1)F)C
• InChI: InChI=1S/C16H23FN2O2/c1-18(2)11-16(20)19-9-3-4-13(10-19)12-21-15-7-5-14(17)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3
• InChIKey: VZBUQZNHWQOGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]ethanone
• 别名: (2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.38474405
• LogD (pH = 7.4): 1.2521738
• Log P: 1.6056329
• 摩尔折射率: 80.6081 cm^3
• 极化性: 31.093716 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: 2.37
• LOG S: -3.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5