4-[(3-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 651002
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: c1(N2CCC(C(=O)O)(Cc3cc(OC)ccc3)CC2)nccs1
• Canonical SMILES: COc1cccc(c1)CC1(CCN(CC1)c1nccs1)C(=O)O
• InChI: InChI=1S/C17H20N2O3S/c1-22-14-4-2-3-13(11-14)12-17(15(20)21)5-8-19(9-6-17)16-18-7-10-23-16/h2-4,7,10-11H,5-6,8-9,12H2,1H3,(H,20,21)
• InChIKey: PUQYAOYFJCHKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(3-methoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-methoxybenzyl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.566444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.435799
• LogD (pH = 7.4): 0.6717973
• Log P: 3.2763855
• Molar Refractivity: 89.2104 cm^3
• Polarizability: 34.052742 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.28
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5