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

• ChemBase编号: 707361
• 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)CNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N2O3/c1-18(2)21-10-8-19(9-11-21)16-26-13-5-12-24(28,23(26)27)17-25-15-20-6-4-7-22(14-20)29-3/h4,6-11,14,18,25,28H,5,12-13,15-17H2,1-3H3
• InChIKey: IXUHIHWQADKBGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.6131157
• LogD (pH = 7.4): 2.262153
• Log P: 3.465408
• 摩尔折射率: 115.8161 cm^3
• 极化性: 45.243225 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
• Acid pKa: 12.45055
• 质子受体: 4
• 质子供体: 2

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 2