2-{2-[(4-cyanopiperidin-1-yl)methyl]-4-(thiophen-2-yl)phenoxy}acetic acid

• ChemBase ID: 723406
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: c1(cc(c2sccc2)ccc1OCC(=O)O)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cc(ccc1OCC(=O)O)c1cccs1
• InChI: InChI=1S/C19H20N2O3S/c20-11-14-5-7-21(8-6-14)12-16-10-15(18-2-1-9-25-18)3-4-17(16)24-13-19(22)23/h1-4,9-10,14H,5-8,12-13H2,(H,22,23)
• InChIKey: ZDPILMCHEHJVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-cyanopiperidin-1-yl)methyl]-4-(thiophen-2-yl)phenoxy}acetic acid
• IUPAC Traditional name: 2-[(4-cyanopiperidin-1-yl)methyl]-4-(thiophen-2-yl)phenoxyacetic acid
• Synonyms: [2-[(4-cyanopiperidin-1-yl)methyl]-4-(2-thienyl)phenoxy]acetic acid

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 4.1266685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14359513
• LogD (pH = 7.4): -0.07389162
• Log P: 0.14482452
• Molar Refractivity: 96.5358 cm^3
• Polarizability: 38.32166 Å^3
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.19
• LOG S: -6.0
• Polar Surface Area: 73.56 Å^2
• Rotatable Bonds: 6