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

• ChemBase编号: 587766
• 分子式: C16H30N2O3
• 平均质量: 298.421
• 单一同位素质量: 298.22564283
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN1CCC(CC1)O)O
• Canonical SMILES: OC1CCN(CC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C16H30N2O3/c1-15(2,3)11-18-8-4-7-16(21,14(18)20)12-17-9-5-13(19)6-10-17/h13,19,21H,4-12H2,1-3H3
• InChIKey: FCFFRKQLPVOMEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9067752
• LogD (pH = 7.4): -1.2783754
• Log P: 0.25253558
• 摩尔折射率: 83.0982 cm^3
• 极化性: 32.72399 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -1.0
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4