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

• ChemBase ID: 370300
• Molecular Formular: C16H17ClN2O2S
• Molecular Mass: 336.83638
• Monoisotopic Mass: 336.06992647
• SMILES: C1(C(=O)O)(CN(c2nccs2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN(C1)c1nccs1)C(=O)O
• InChI: InChI=1S/C16H17ClN2O2S/c17-13-4-1-3-12(9-13)10-16(14(20)21)5-2-7-19(11-16)15-18-6-8-22-15/h1,3-4,6,8-9H,2,5,7,10-11H2,(H,20,21)
• InChIKey: RZWONPLADZLIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.582333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3724797
• LogD (pH = 7.4): 1.6063865
• Log P: 4.2019434
• Molar Refractivity: 87.398 cm^3
• Polarizability: 33.42074 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: 3.11
• LOG S: -3.92
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4