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

• ChemBase编号: 505599
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)CCC1)CC1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)12-9-18-5-7-19(8-6-18)16-23-14-10-20(11-15-23)17-24-13-3-4-21(24)25/h5-8,20,26H,3-4,9-17H2,1-2H3
• InChIKey: DYEUWIHRKDQPAD-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)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-({1-[4-(3-hydroxy-3-methylbutyl)benzyl]-4-piperidinyl}methyl)-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): -0.6410328
• LogD (pH = 7.4): 0.9868967
• Log P: 2.5189786
• 摩尔折射率: 107.2652 cm^3
• 极化性: 41.61551 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.74
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7