1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 481437
• 分子式: C20H23NO3S
• 平均质量: 357.46652
• 单一同位素质量: 357.1398646
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCC(=O)c3ccccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C20H23NO3S/c1-14-10-12-25-20(14)16-9-11-21(13-18(16)23)19(24)8-7-17(22)15-5-3-2-4-6-15/h2-6,10,12,16,18,23H,7-9,11,13H2,1H3/t16-,18-/m1/s1
• InChIKey: GDBQJYAVRRGVLD-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.26426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6967077
• LogD (pH = 7.4): 2.6967077
• Log P: 2.6967077
• 摩尔折射率: 99.0261 cm^3
• 极化性: 38.062485 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: 2.86
• LOG S: -4.25
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5