3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 558389
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(C2CCN(C(=O)c3cc(CCC(O)(C)C)ccc3)CC2)CCO1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H28N2O4/c1-20(2,25)9-6-15-4-3-5-16(14-15)18(23)21-10-7-17(8-11-21)22-12-13-26-19(22)24/h3-5,14,17,25H,6-13H2,1-2H3
• InChIKey: FJCARMBEMIFWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-piperidinyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6357365
• LogD (pH = 7.4): 1.6357367
• Log P: 1.6357367
• 摩尔折射率: 99.5356 cm^3
• 极化性: 38.108562 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: 0.68
• LOG S: -2.41
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5