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

• ChemBase编号: 472347
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C23H27NO3/c1-23(27)14-15-24(17-20(23)16-18-8-4-2-5-9-18)22(26)13-12-21(25)19-10-6-3-7-11-19/h2-11,20,27H,12-17H2,1H3/t20-,23+/m0/s1
• InChIKey: CTMCWPCKORWVRA-NZQKXSOJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.509538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.652498
• LogD (pH = 7.4): 2.652498
• Log P: 2.652498
• 摩尔折射率: 106.4446 cm^3
• 极化性: 41.33372 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.85
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 6