(3S,4R)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 520199
• 分子式: C19H25NO3S
• 平均质量: 347.4717
• 单一同位素质量: 347.15551467
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(OCCO)cccc3)CC2)O)c(ccs1)C
• Canonical SMILES: OCCOc1ccccc1CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H25NO3S/c1-14-7-11-24-19(14)16-6-8-20(13-17(16)22)12-15-4-2-3-5-18(15)23-10-9-21/h2-5,7,11,16-17,21-22H,6,8-10,12-13H2,1H3/t16-,17-/m1/s1
• InChIKey: HUYCIUHCBNSHPS-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[2-(2-hydroxyethoxy)benzyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.280827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21960446
• LogD (pH = 7.4): 1.9909081
• Log P: 2.7674115
• 摩尔折射率: 97.4126 cm^3
• 极化性: 37.693268 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.96
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6