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

• ChemBase ID: 683682
• Molecular Formular: C30H33N3O3S
• Molecular Mass: 515.66632
• Monoisotopic Mass: 515.22426293
• SMILES: c1(c(CN(C(=O)Cc2cscc2)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1ccsc1)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C30H33N3O3S/c1-21-5-3-6-24-16-25(30(31-29(21)24)32-13-4-7-26(34)19-32)18-33(28(35)15-23-12-14-37-20-23)17-22-8-10-27(36-2)11-9-22/h3,5-6,8-12,14,16,20,26,34H,4,7,13,15,17-19H2,1-2H3
• InChIKey: KZOIUDCUHITWBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.1798697
• LogD (pH = 7.4): 5.4668703
• Log P: 5.4721603
• Molar Refractivity: 148.9835 cm^3
• Polarizability: 57.86421 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -6.92
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 7