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

• ChemBase ID: 492922
• Molecular Formular: C19H25NO4S
• Molecular Mass: 363.4711
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-(4-hydroxy-3,5-dimethoxybenzyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.336112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7454117
• LogD (pH = 7.4): 2.464402
• Log P: 2.8030012
• Molar Refractivity: 99.5644 cm^3
• Polarizability: 38.372017 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.53
• LOG S: -3.0
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 5