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

• ChemBase ID: 549926
• Molecular Formular: C32H35N3O4
• Molecular Mass: 525.638
• Monoisotopic Mass: 525.26275662
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)OC)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(cc1)OC)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C32H35N3O4/c1-22-6-4-7-25-18-26(31(33-30(22)25)34-17-5-8-27(36)21-34)20-35(19-23-9-13-28(38-2)14-10-23)32(37)24-11-15-29(39-3)16-12-24/h4,6-7,9-16,18,27,36H,5,8,17,19-21H2,1-3H3
• InChIKey: GHXWYNVSRYTJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.2616277
• LogD (pH = 7.4): 5.5485926
• Log P: 5.553882
• Molar Refractivity: 154.2895 cm^3
• Polarizability: 59.681747 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.32
• LOG S: -6.69
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 6