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

• ChemBase编号: 733028
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cc(c(cc1)OC)O)(O)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1O)CN1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H29NO3/c1-13(2)9-15-12-19(8-7-18(15,3)21)11-14-5-6-17(22-4)16(20)10-14/h5-6,10,13,15,20-21H,7-9,11-12H2,1-4H3/t15-,18+/m0/s1
• InChIKey: OKPFESFSJFHGAP-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-(3-hydroxy-4-methoxybenzyl)-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.907941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15034373
• LogD (pH = 7.4): 1.5998701
• Log P: 2.5131803
• 摩尔折射率: 89.5743 cm^3
• 极化性: 35.12155 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 2.32
• LOG S: -2.42
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 5