4-(3-methylphenoxy)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 427311
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(cn(nc1)CC=C)CN1CCC(C(=O)O)(Oc2cc(ccc2)C)CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCC(CC1)(Oc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-3-9-23-15-17(13-21-23)14-22-10-7-20(8-11-22,19(24)25)26-18-6-4-5-16(2)12-18/h3-6,12-13,15H,1,7-11,14H2,2H3,(H,24,25)
• InChIKey: FQEIOIOYBVYUJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methylphenoxy)-1-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-methylphenoxy)-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-(3-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1173613
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2170073
• LogD (pH = 7.4): 0.13504863
• Log P: 0.21540095
• Molar Refractivity: 111.8166 cm^3
• Polarizability: 38.651005 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: 2.64
• LOG S: -6.12
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7