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

• ChemBase ID: 359686
• Molecular Formular: C29H31N3O3S
• Molecular Mass: 501.63974
• Monoisotopic Mass: 501.20861287
• SMILES: c1(c(CN(C(=O)c2sccc2)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccs1)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C29H31N3O3S/c1-20-6-3-7-22-16-23(28(30-27(20)22)31-14-4-8-24(33)19-31)18-32(29(34)26-9-5-15-36-26)17-21-10-12-25(35-2)13-11-21/h3,5-7,9-13,15-16,24,33H,4,8,14,17-19H2,1-2H3
• InChIKey: YMYUUPDKRYGKPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3321815
• LogD (pH = 7.4): 5.6191454
• Log P: 5.6244345
• Molar Refractivity: 144.7162 cm^3
• Polarizability: 55.821625 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.87
• LOG S: -6.25
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6