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

• ChemBase编号: 667049
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN1CC(OCC1)(C)C)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCOC(C1)(C)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)19-8-6-18(7-9-19)14-24-11-5-10-22(26,20(24)25)16-23-12-13-27-21(3,4)15-23/h6-9,17,26H,5,10-16H2,1-4H3
• InChIKey: CBNRGRLDKAXYRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.39285946
• LogD (pH = 7.4): 2.14233
• Log P: 2.7603054
• 摩尔折射率: 108.1665 cm^3
• 极化性: 42.30001 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5