3-hydroxy-1-(2-phenylethyl)-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 695734
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCN(CC1)C(C)C)O
• Canonical SMILES: CC(N1CCN(CC1)CC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H33N3O2/c1-18(2)23-15-13-22(14-16-23)17-21(26)10-6-11-24(20(21)25)12-9-19-7-4-3-5-8-19/h3-5,7-8,18,26H,6,9-17H2,1-2H3
• InChIKey: PCJXHVIMALBHQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-phenylethyl)-3-{[4-(propan-2-yl)piperazin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-[(4-isopropylpiperazin-1-yl)methyl]-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-[(4-isopropyl-1-piperazinyl)methyl]-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1029793
• LogD (pH = 7.4): 0.5945824
• Log P: 1.9458089
• 摩尔折射率: 105.8167 cm^3
• 极化性: 41.37869 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.54
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5