1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pentane-1,2-dione

• ChemBase编号: 521959
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: N1(C(=O)C(=O)CCC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCCC(=O)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H23NO3/c1-2-5-18(22)20(24)21-11-10-17(19(23)13-21)16-9-8-14-6-3-4-7-15(14)12-16/h3-4,6-9,12,17,19,23H,2,5,10-11,13H2,1H3/t17-,19+/m0/s1
• InChIKey: NWROBFAIURWATM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pentane-1,2-dione
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pentane-1,2-dione
• 别名: 1-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 14.461337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.115104
• LogD (pH = 7.4): 3.115104
• Log P: 3.115104
• 摩尔折射率: 93.3535 cm^3
• 极化性: 37.425396 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4