1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-phenylethane-1,2-dione

• ChemBase编号: 410426
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: N1(C(=O)C(=O)c2ccccc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)C(=O)c1ccccc1)C
• InChI: InChI=1S/C18H25NO3/c1-13(2)11-15-12-19(10-9-18(15,3)22)17(21)16(20)14-7-5-4-6-8-14/h4-8,13,15,22H,9-12H2,1-3H3/t15-,18+/m0/s1
• InChIKey: PLUUYKMMCWWIDK-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-phenylethane-1,2-dione
• IUPAC传统名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-phenylethane-1,2-dione
• 别名: 2-[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]-2-oxo-1-phenylethanone

理论计算性质

JChem

• Acid pKa: 14.707136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3850133
• LogD (pH = 7.4): 2.385013
• Log P: 2.3850133
• 摩尔折射率: 86.4008 cm^3
• 极化性: 33.57176 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.43
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4