4-(naphthalen-2-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

• ChemBase ID: 442006
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C1(C(=O)O)(Oc2cc3c(cc2)cccc3)CCN(CC1)Cc1ccncc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1ccncc1)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H22N2O3/c25-21(26)22(27-20-6-5-18-3-1-2-4-19(18)15-20)9-13-24(14-10-22)16-17-7-11-23-12-8-17/h1-8,11-12,15H,9-10,13-14,16H2,(H,25,26)
• InChIKey: QLTVWVLXKFBIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(naphthalen-2-yloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-naphthyloxy)-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.0026 cm^3
• Polarizability: 41.41106 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.0986166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31340107
• LogD (pH = 7.4): 0.26500562
• Log P: 0.31602806

供应商提供(Chembridge)

• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -5.3