1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 495834
• 分子式: C15H26N2O3
• 平均质量: 282.37854
• 单一同位素质量: 282.1943427
• SMILES: N1(C(=O)CN2C(=O)CCCC2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)CN1CCCCC1=O
• InChI: InChI=1S/C15H26N2O3/c1-14(2)11-17(9-7-15(14,3)20)13(19)10-16-8-5-4-6-12(16)18/h20H,4-11H2,1-3H3/t15-/m0/s1
• InChIKey: ZGNFNKGVLMQMHG-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[(4S)-4-hydroxy-3,3,4-trimethyl-1-piperidinyl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 14.503906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22266038
• LogD (pH = 7.4): -0.22266038
• Log P: -0.22266033
• 摩尔折射率: 76.5776 cm^3
• 极化性: 29.962423 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2