2-(2-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase ID: 582285
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C20H27NO3/c1-3-11-20(12-4-2)13-7-8-14-21(20)15-17-9-5-6-10-18(17)24-16-19(22)23/h3-6,9-10H,1-2,7-8,11-16H2,(H,22,23)
• InChIKey: YVMZZKDAFDSBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC Traditional name: 2-{[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• Synonyms: {2-[(2,2-diallylpiperidin-1-yl)methyl]phenoxy}acetic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.5877707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3735399
• LogD (pH = 7.4): 1.3766946
• Log P: 1.3773248
• Molar Refractivity: 96.6857 cm^3
• Polarizability: 37.610867 Å^3
• Polar Surface Area: 49.77 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -5.63
• Polar Surface Area: 49.77 Å^2