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

• ChemBase ID: 612615
• Molecular Formular: C30H33N3O3S
• Molecular Mass: 515.66632
• Monoisotopic Mass: 515.22426293
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1sccc1C)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C30H33N3O3S/c1-20-6-4-7-23-16-24(29(31-27(20)23)32-14-5-8-25(34)19-32)18-33(30(35)28-21(2)13-15-37-28)17-22-9-11-26(36-3)12-10-22/h4,6-7,9-13,15-16,25,34H,5,8,14,17-19H2,1-3H3
• InChIKey: FSORXPOKKBYPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.845603
• LogD (pH = 7.4): 6.132567
• Log P: 6.137856
• Molar Refractivity: 149.7574 cm^3
• Polarizability: 57.579826 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: 5.37
• LOG S: -7.14
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6