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

• ChemBase编号: 497239
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N2O3/c1-18(2)21-9-5-20(6-10-21)16-26-14-4-13-24(28,23(26)27)17-25-15-19-7-11-22(29-3)12-8-19/h5-12,18,25,28H,4,13-17H2,1-3H3
• InChIKey: PIAPBSKHDZTFAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5782861
• LogD (pH = 7.4): 2.2056572
• Log P: 3.465408
• 摩尔折射率: 115.8161 cm^3
• 极化性: 45.24319 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -5.15
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8