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

• ChemBase ID: 438406
• Molecular Formular: C33H37N3O5
• Molecular Mass: 555.66398
• Monoisotopic Mass: 555.2733213
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)Cc2ccc(cc2)OC)cc2c(n1)c(ccc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccc(c1OC)OC)Cc1cc2cccc(c2nc1N1CCCC(C1)O)C
• InChI: InChI=1S/C33H37N3O5/c1-22-8-5-9-24-18-25(32(34-30(22)24)35-17-7-10-26(37)21-35)20-36(19-23-13-15-27(39-2)16-14-23)33(38)28-11-6-12-29(40-3)31(28)41-4/h5-6,8-9,11-16,18,26,37H,7,10,17,19-21H2,1-4H3
• InChIKey: QOTKUQCDWPSFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.103956
• LogD (pH = 7.4): 5.3909216
• Log P: 5.3962107
• Molar Refractivity: 160.7527 cm^3
• Polarizability: 62.19417 Å^3
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.99
• LOG S: -6.06
• Polar Surface Area: 84.36 Å^2
• Rotatable Bonds: 6