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

• ChemBase编号: 701827
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C19H29NO3/c1-14(2)10-17-12-20(9-8-19(17,3)23)18(22)11-15-4-6-16(13-21)7-5-15/h4-7,14,17,21,23H,8-13H2,1-3H3/t17-,19+/m0/s1
• InChIKey: JFHBNIMFUDPENM-PKOBYXMFSA-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-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (3S*,4R*)-1-{[4-(hydroxymethyl)phenyl]acetyl}-3-isobutyl-4-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.530841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.73817
• LogD (pH = 7.4): 1.73817
• Log P: 1.7381701
• 摩尔折射率: 92.3266 cm^3
• 极化性: 35.97708 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 2.18
• LOG S: -3.39
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5