3-(2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 354643
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: C1(=O)N(CC(=O)N2CCC(Cc3cc(F)ccc3)(CC2)CO)CCO1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CN1CCOC1=O)Cc1cccc(c1)F
• InChI: InChI=1S/C18H23FN2O4/c19-15-3-1-2-14(10-15)11-18(13-22)4-6-20(7-5-18)16(23)12-21-8-9-25-17(21)24/h1-3,10,22H,4-9,11-13H2
• InChIKey: UDHLRRYIVJYZFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{4-[(3-fluorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-{2-[4-(3-fluorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.094691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8609586
• LogD (pH = 7.4): 0.8609586
• Log P: 0.8609586
• 摩尔折射率: 89.4669 cm^3
• 极化性: 34.3827 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.27
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5