3-benzyl-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid

• ChemBase ID: 607300
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: C1(C(=O)O)(CN(c2nccs2)CCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1nccs1)Cc1ccccc1
• InChI: InChI=1S/C16H18N2O2S/c19-14(20)16(11-13-5-2-1-3-6-13)7-4-9-18(12-16)15-17-8-10-21-15/h1-3,5-6,8,10H,4,7,9,11-12H2,(H,19,20)
• InChIKey: PZSKCCARGCQBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-benzyl-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
• Synonyms: 3-benzyl-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7060757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8821118
• LogD (pH = 7.4): 1.110738
• Log P: 3.62363
• Molar Refractivity: 82.5932 cm^3
• Polarizability: 31.516027 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.16
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4