(3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 496476
• 分子式: C20H33NO3
• 平均质量: 335.48092
• 单一同位素质量: 335.24604392
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cc(c(cc1)OC)COC)(O)C)CC(C)C
• Canonical SMILES: COCc1cc(ccc1OC)CN1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C20H33NO3/c1-15(2)10-18-13-21(9-8-20(18,3)22)12-16-6-7-19(24-5)17(11-16)14-23-4/h6-7,11,15,18,22H,8-10,12-14H2,1-5H3/t18-,20+/m0/s1
• InChIKey: ICEPHFDDBOBAGZ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-1-[4-methoxy-3-(methoxymethyl)benzyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23277444
• LogD (pH = 7.4): 1.4233688
• Log P: 2.8868642
• 摩尔折射率: 99.1605 cm^3
• 极化性: 38.889168 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.21
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 7