1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 739803
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: c1(ncc(s1)CN1CC(C(=O)O)(CC=C)CCC1)c1c(OC)cccc1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cnc(s1)c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H24N2O3S/c1-3-9-20(19(23)24)10-6-11-22(14-20)13-15-12-21-18(26-15)16-7-4-5-8-17(16)25-2/h3-5,7-8,12H,1,6,9-11,13-14H2,2H3,(H,23,24)
• InChIKey: LRASBVRLZFRFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7141385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2085124
• LogD (pH = 7.4): 1.2102132
• Log P: 1.2125828
• Molar Refractivity: 113.133 cm^3
• Polarizability: 40.38355 Å^3
• Polar Surface Area: 62.66 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: 3.86
• LOG S: -7.28
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 7