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

• ChemBase编号: 792820
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)CCC1)C1CCN(CC1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-21(2,25)12-9-17-5-7-18(8-6-17)16-22-14-10-19(11-15-22)23-13-3-4-20(23)24/h5-8,19,25H,3-4,9-16H2,1-2H3
• InChIKey: LEIGUEJGGMXBAF-UHFFFAOYSA-N

名称和登记号

名称

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

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): -0.8375524
• LogD (pH = 7.4): 0.90917516
• Log P: 2.0583777
• 摩尔折射率: 102.4472 cm^3
• 极化性: 39.77171 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.4
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6