4-phenoxy-1-(pyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 699224
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: C1(C(=O)O)(CCN(c2ccncc2)CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccncc1)Oc1ccccc1
• InChI: InChI=1S/C17H18N2O3/c20-16(21)17(22-15-4-2-1-3-5-15)8-12-19(13-9-17)14-6-10-18-11-7-14/h1-7,10-11H,8-9,12-13H2,(H,20,21)
• InChIKey: TWUWFGGPPJWDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxy-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-phenoxy-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 4-phenoxy-1-pyridin-4-ylpiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6063552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0107774
• LogD (pH = 7.4): 0.98709506
• Log P: 1.0076338
• Molar Refractivity: 82.4383 cm^3
• Polarizability: 31.672626 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.94
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4