N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 322264
• Molecular Formular: C28H30N4O3S
• Molecular Mass: 502.6278
• Monoisotopic Mass: 502.20386184
• SMILES: c1(c(CN(C(=O)c2scnc2)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1scnc1)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C28H30N4O3S/c1-19-5-3-6-21-13-22(27(30-26(19)21)31-12-4-7-23(33)17-31)16-32(28(34)25-14-29-18-36-25)15-20-8-10-24(35-2)11-9-20/h3,5-6,8-11,13-14,18,23,33H,4,7,12,15-17H2,1-2H3
• InChIKey: RSNWEOJZPSAHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-1,3-thiazole-5-carboxamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.210528
• LogD (pH = 7.4): 4.497496
• Log P: 4.502785
• Molar Refractivity: 142.8188 cm^3
• Polarizability: 54.944176 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.82
• LOG S: -5.7
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 6