(3S,4R)-1-[(2-hydroxy-5-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 388330
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(ccc(c3)C)O)CC2)O)c(ccs1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C)O
• InChI: InChI=1S/C18H23NO2S/c1-12-3-4-16(20)14(9-12)10-19-7-5-15(17(21)11-19)18-13(2)6-8-22-18/h3-4,6,8-9,15,17,20-21H,5,7,10-11H2,1-2H3/t15-,17-/m1/s1
• InChIKey: RSRNZZIQICYYGC-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-hydroxy-5-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(2-hydroxy-5-methylphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(2-hydroxy-5-methylbenzyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.564111
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.55998766
• LogD (pH = 7.4): 2.0624075
• Log P: 3.0553677
• 摩尔折射率: 91.6792 cm^3
• 极化性: 35.07884 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -2.79
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3