1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 359734
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C21H33NO3/c1-16(2)14-18-15-22(13-12-21(18,3)24)20(23)7-5-6-17-8-10-19(25-4)11-9-17/h8-11,16,18,24H,5-7,12-15H2,1-4H3/t18-,21+/m0/s1
• InChIKey: HGZVWIFBAHKWTB-GHTZIAJQSA-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]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (3S*,4R*)-3-isobutyl-1-[4-(4-methoxyphenyl)butanoyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.707173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2369857
• LogD (pH = 7.4): 3.236986
• Log P: 3.236986
• 摩尔折射率: 101.1759 cm^3
• 极化性: 39.725403 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7