1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 386603
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C18H25NO3/c1-3-15-13-19(12-11-18(15,2)22)17(21)10-9-16(20)14-7-5-4-6-8-14/h4-8,15,22H,3,9-13H2,1-2H3/t15-,18+/m0/s1
• InChIKey: HISKXPVJYUVYFP-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.517081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5186939
• LogD (pH = 7.4): 1.518694
• Log P: 1.518694
• 摩尔折射率: 86.3496 cm^3
• 极化性: 33.577236 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.5
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5