1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-phenylpentane-1,5-dione

• ChemBase编号: 864027
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C(=O)CCCC(=O)c2ccccc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C17H23NO4/c19-12-14-9-10-18(11-16(14)21)17(22)8-4-7-15(20)13-5-2-1-3-6-13/h1-3,5-6,14,16,19,21H,4,7-12H2/t14-,16+/m1/s1
• InChIKey: YAUSZMDRCJLTGX-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-phenylpentane-1,5-dione
• IUPAC传统名: 1-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-5-phenylpentane-1,5-dione
• 别名: 5-[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]-5-oxo-1-phenyl-1-pentanone

理论计算性质

JChem

• Acid pKa: 14.426227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18604757
• LogD (pH = 7.4): 0.18604769
• Log P: 0.18604773
• 摩尔折射率: 83.3757 cm^3
• 极化性: 32.37201 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: 0.27
• LOG S: -1.66
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6