1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-methylimidazolidin-2-one

• ChemBase编号: 846341
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: C1(=O)N(CC(=O)N2CC(COc3c(F)cccc3)CCC2)CCN1C
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1F)CN1CCN(C1=O)C
• InChI: InChI=1S/C18H24FN3O3/c1-20-9-10-22(18(20)24)12-17(23)21-8-4-5-14(11-21)13-25-16-7-3-2-6-15(16)19/h2-3,6-7,14H,4-5,8-13H2,1H3
• InChIKey: LYYZOVLANYJDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-methylimidazolidin-2-one
• IUPAC传统名: 1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3-methylimidazolidin-2-one
• 别名: 1-(2-{3-[(2-fluorophenoxy)methyl]piperidin-1-yl}-2-oxoethyl)-3-methylimidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.424599
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7748089
• LogD (pH = 7.4): 0.7748089
• Log P: 0.7748089
• 摩尔折射率: 91.3804 cm^3
• 极化性: 34.93186 Å^3
• 极化表面积: 53.09 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: 2.33
• LOG S: -3.74
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5