N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 777483
• Molecular Formular: C32H33N3O5
• Molecular Mass: 539.62152
• Monoisotopic Mass: 539.24202117
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1ccc2c(c1)OCO2)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C32H33N3O5/c1-21-5-3-6-23-15-25(31(33-30(21)23)34-14-4-7-26(36)19-34)18-35(17-22-8-11-27(38-2)12-9-22)32(37)24-10-13-28-29(16-24)40-20-39-28/h3,5-6,8-13,15-16,26,36H,4,7,14,17-20H2,1-2H3
• InChIKey: DXHCMBMEVZIHRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-8-methyl-3-quinolinyl]methyl}-N-(4-methoxybenzyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.0425324
• LogD (pH = 7.4): 5.3294973
• Log P: 5.3347864
• Molar Refractivity: 153.5932 cm^3
• Polarizability: 59.614887 Å^3
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.89
• LOG S: -6.34
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 6