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

• ChemBase编号: 414155
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)N(C2CCN(CC2)Cc2ccc(CCC(O)(C)C)cc2)CCO1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(CC1)N1CCOC1=O)(O)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,24)10-7-16-3-5-17(6-4-16)15-21-11-8-18(9-12-21)22-13-14-25-19(22)23/h3-6,18,24H,7-15H2,1-2H3
• InChIKey: KAGZCLLIRDASRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5286528
• LogD (pH = 7.4): 1.2342383
• Log P: 2.279141
• 摩尔折射率: 99.2065 cm^3
• 极化性: 38.617462 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6