3-hydroxy-3-{[methyl(2-phenylethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 756177
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCc1ccccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C25H34N2O2/c1-20(2)23-12-10-22(11-13-23)18-27-16-7-15-25(29,24(27)28)19-26(3)17-14-21-8-5-4-6-9-21/h4-6,8-13,20,29H,7,14-19H2,1-3H3
• InChIKey: FBDJCLADFZEACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(2-phenylethyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(4-isopropylphenyl)methyl]-3-{[methyl(2-phenylethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(4-isopropylbenzyl)-3-{[methyl(2-phenylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444925
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0615392
• LogD (pH = 7.4): 2.6222713
• Log P: 4.2947884
• 摩尔折射率: 119.4026 cm^3
• 极化性: 46.3543 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.65
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8