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

• ChemBase编号: 790197
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCOC)C)O
• Canonical SMILES: COCCN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-16(2)18-8-6-17(7-9-18)14-22-11-5-10-20(24,19(22)23)15-21(3)12-13-25-4/h6-9,16,24H,5,10-15H2,1-4H3
• InChIKey: QGCQBEAUWZMGTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79565454
• LogD (pH = 7.4): 0.9075037
• Log P: 2.2346787
• 摩尔折射率: 101.0785 cm^3
• 极化性: 39.345215 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.28
• LOG S: -2.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8