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

• ChemBase编号: 492922
• 分子式: C19H25NO4S
• 平均质量: 363.4711
• 单一同位素质量: 363.15042929
• SMILES: c1([C@H]2[C@@H](CN(Cc3cc(c(c(c3)OC)O)OC)CC2)O)c(ccs1)C
• Canonical SMILES: COc1cc(CN2CC[C@H]([C@@H](C2)O)c2sccc2C)cc(c1O)OC
• InChI: InChI=1S/C19H25NO4S/c1-12-5-7-25-19(12)14-4-6-20(11-15(14)21)10-13-8-16(23-2)18(22)17(9-13)24-3/h5,7-9,14-15,21-22H,4,6,10-11H2,1-3H3/t14-,15-/m1/s1
• InChIKey: SHMSQKOCIKLDOD-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.336112
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7454117
• LogD (pH = 7.4): 2.464402
• Log P: 2.8030012
• 摩尔折射率: 99.5644 cm^3
• 极化性: 38.372017 Å^3
• 极化表面积: 62.16 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: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.0
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5