2-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 725280
• Molecular Formular: C18H21NO3S
• Molecular Mass: 331.42924
• Monoisotopic Mass: 331.12421454
• SMILES: c1(sccc1)C(C1CCN(Cc2c(C(=O)O)cccc2)CC1)O
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H21NO3S/c20-17(16-6-3-11-23-16)13-7-9-19(10-8-13)12-14-4-1-2-5-15(14)18(21)22/h1-6,11,13,17,20H,7-10,12H2,(H,21,22)
• InChIKey: NWDPTYWQTRBYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-({4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.246556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31860247
• LogD (pH = 7.4): 0.29829443
• Log P: 0.3193385
• Molar Refractivity: 91.5719 cm^3
• Polarizability: 35.206303 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -3.84
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5