1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one

• ChemBase编号: 393926
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1c(CC(=O)N2C[C@H]([C@H](CC2)CO)O)c(oc1c1ccccc1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C18H22N2O4/c1-12-15(19-18(24-12)13-5-3-2-4-6-13)9-17(23)20-8-7-14(11-21)16(22)10-20/h2-6,14,16,21-22H,7-11H2,1H3/t14-,16-/m1/s1
• InChIKey: FAIVAHARQRUXOI-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54878396
• LogD (pH = 7.4): 0.5487903
• Log P: 0.5487904
• 摩尔折射率: 99.3749 cm^3
• 极化性: 34.811954 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.17
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4