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

• ChemBase ID: 641714
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: c1(nc(cs1)CO)N1CC(C(=O)O)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CC1(CCCN(C1)c1scc(n1)CO)C(=O)O
• InChI: InChI=1S/C18H22N2O4S/c1-24-15-5-2-4-13(8-15)9-18(16(22)23)6-3-7-20(12-18)17-19-14(10-21)11-25-17/h2,4-5,8,11,21H,3,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: BSCYOZFTKLZVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.431595
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8340808
• LogD (pH = 7.4): 0.07477707
• Log P: 2.9441884
• Molar Refractivity: 95.3501 cm^3
• Polarizability: 36.537556 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -2.52
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 6