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

• ChemBase ID: 757467
• Molecular Formular: C30H35N5O3
• Molecular Mass: 513.6306
• Monoisotopic Mass: 513.27399001
• SMILES: c1(c(CN(C(=O)Cn2nc(cc2)C)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cn1ccc(n1)C)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C30H35N5O3/c1-21-6-4-7-24-16-25(30(31-29(21)24)33-14-5-8-26(36)19-33)18-34(17-23-9-11-27(38-3)12-10-23)28(37)20-35-15-13-22(2)32-35/h4,6-7,9-13,15-16,26,36H,5,8,14,17-20H2,1-3H3
• InChIKey: SYIUHEQXZCGRKY-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-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(3-methylpyrazol-1-yl)acetamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7980099
• LogD (pH = 7.4): 4.0858827
• Log P: 4.0911837
• Molar Refractivity: 160.1496 cm^3
• Polarizability: 57.785812 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.44
• LOG S: -5.86
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 7