1-(2,2-dimethylpropyl)-3-[(4-ethylpiperazin-1-yl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 670982
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCN(CC1)CC)O
• Canonical SMILES: CCN1CCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C17H33N3O2/c1-5-18-9-11-19(12-10-18)14-17(22)7-6-8-20(15(17)21)13-16(2,3)4/h22H,5-14H2,1-4H3
• InChIKey: UVTDWNRHBIIFSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.443191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8235871
• LogD (pH = 7.4): -0.093383
• Log P: 1.1384035
• 摩尔折射率: 90.1726 cm^3
• 极化性: 35.46285 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -0.41
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 4