1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 464235
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: N1(C(=O)CCCC(=O)c2ccccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C18H25NO4/c1-2-18(23)11-12-19(13-16(18)21)17(22)10-6-9-15(20)14-7-4-3-5-8-14/h3-5,7-8,16,21,23H,2,6,9-13H2,1H3/t16-,18-/m1/s1
• InChIKey: IRABANFSZAEFCF-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5-phenylpentane-1,5-dione
• 别名: 5-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5-oxo-1-phenylpentan-1-one

理论计算性质

JChem

• Acid pKa: 13.381132
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87159806
• LogD (pH = 7.4): 0.87159777
• Log P: 0.87159824
• 摩尔折射率: 87.5543 cm^3
• 极化性: 34.209045 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.8
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6