2-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 512255
• Molecular Formular: C18H21NO3S
• Molecular Mass: 331.42924
• Monoisotopic Mass: 331.12421454
• SMILES: c1([C@H]2[C@@H](CN(Cc3c(C(=O)O)cccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H21NO3S/c1-12-7-9-23-17(12)15-6-8-19(11-16(15)20)10-13-4-2-3-5-14(13)18(21)22/h2-5,7,9,15-16,20H,6,8,10-11H2,1H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: MWCSNVZFXZKGQU-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 2-{[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.24712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.54230666
• LogD (pH = 7.4): 0.5286419
• Log P: 0.5432379
• Molar Refractivity: 91.9133 cm^3
• Polarizability: 35.04589 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.25
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4