4-(naphthalen-2-yloxy)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 713468
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(cn(nc1)CC=C)CN1CCC(C(=O)O)(Oc2cc3c(cc2)cccc3)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC(CC1)(Oc1ccc2c(c1)cccc2)C(=O)O
• InChI: InChI=1S/C23H25N3O3/c1-2-11-26-17-18(15-24-26)16-25-12-9-23(10-13-25,22(27)28)29-21-8-7-19-5-3-4-6-20(19)14-21/h2-8,14-15,17H,1,9-13,16H2,(H,27,28)
• InChIKey: PIKUTUSAGONHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-yloxy)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(naphthalen-2-yloxy)-1-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine-4-carboxylic acid
• Synonyms: 1-[(1-allyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyloxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2012293
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69429094
• LogD (pH = 7.4): 0.6057307
• Log P: 0.69265133
• Molar Refractivity: 123.2256 cm^3
• Polarizability: 44.393642 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.41
• LOG S: -7.04
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7