4-(2-methoxyphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 628587
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(C(=O)c2ccncc2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C(=O)c1ccncc1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-25-15-4-2-3-5-16(15)26-19(18(23)24)8-12-21(13-9-19)17(22)14-6-10-20-11-7-14/h2-7,10-11H,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: WTDQQCCWASHFFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-isonicotinoyl-4-(2-methoxyphenoxy)-4-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9998837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.95395684
• LogD (pH = 7.4): -2.1768477
• Log P: 0.65565944
• Molar Refractivity: 93.3447 cm^3
• Polarizability: 35.938786 Å^3
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.65
• LOG S: -2.35
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 5