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

• ChemBase编号: 450399
• 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)CNCCc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CCNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N2O3/c1-18(2)21-8-4-20(5-9-21)16-26-15-3-13-24(29,23(26)28)17-25-14-12-19-6-10-22(27)11-7-19/h4-11,18,25,27,29H,3,12-17H2,1-2H3
• InChIKey: ZOOOMHWQAKFGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.29065
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.51984745
• LogD (pH = 7.4): 1.8980058
• Log P: 3.3531206
• 摩尔折射率: 116.0888 cm^3
• 极化性: 45.094994 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 2.9
• LOG S: -3.99
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8