1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 632250
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCN(CC1)c1ccccc1)O
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CN1CCN(CC1)c1ccccc1)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-20(2,3)16-24-11-7-10-21(26,19(24)25)17-22-12-14-23(15-13-22)18-8-5-4-6-9-18/h4-6,8-9,26H,7,10-17H2,1-3H3
• InChIKey: YVWVXLQTJDFDGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenylpiperazin-1-yl)methyl]piperidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-3-hydroxy-3-[(4-phenyl-1-piperazinyl)methyl]-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 8.8533683E-4
• LogD (pH = 7.4): 1.7745366
• Log P: 2.6727157
• 摩尔折射率: 105.9225 cm^3
• 极化性: 40.98995 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -2.6
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5