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

• ChemBase ID: 648244
• Molecular Formular: C32H35N3O3
• Molecular Mass: 509.6386
• Monoisotopic Mass: 509.267842
• SMILES: c1(c(CN(C(=O)c2ccc(cc2)C)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C32H35N3O3/c1-22-9-13-25(14-10-22)32(37)35(19-24-11-15-29(38-3)16-12-24)20-27-18-26-7-4-6-23(2)30(26)33-31(27)34-17-5-8-28(36)21-34/h4,6-7,9-16,18,28,36H,5,8,17,19-21H2,1-3H3
• InChIKey: RGMNDLGIOZHPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.93272
• LogD (pH = 7.4): 6.2196856
• Log P: 6.2249746
• Molar Refractivity: 152.8675 cm^3
• Polarizability: 58.947613 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: 5.6
• LOG S: -7.4
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 6