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

• ChemBase编号: 433908
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCC(CO)(C)C
• Canonical SMILES: OCC(CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-16(2)18-8-6-17(7-9-18)12-23-11-5-10-21(26,19(23)25)14-22-13-20(3,4)15-24/h6-9,16,22,24,26H,5,10-15H2,1-4H3
• InChIKey: DIJNTMAHYMAIFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8516357
• LogD (pH = 7.4): 0.5196348
• Log P: 2.2401392
• 摩尔折射率: 104.6573 cm^3
• 极化性: 41.114346 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: 1.9
• LOG S: -3.47
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8