N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

• ChemBase ID: 594354
• Molecular Formular: C31H38N4O4
• Molecular Mass: 530.65782
• Monoisotopic Mass: 530.28930572
• SMILES: c1(c(CN(C(=O)c2c(OC)cccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC(C1)O)C)CCCN1CCCC1=O
• InChI: InChI=1S/C31H38N4O4/c1-22-12-13-23-19-24(30(32-27(23)18-22)34-15-5-8-25(36)21-34)20-35(17-7-16-33-14-6-11-29(33)37)31(38)26-9-3-4-10-28(26)39-2/h3-4,9-10,12-13,18-19,25,36H,5-8,11,14-17,20-21H2,1-2H3
• InChIKey: AKMMXTKMSPHLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)-7-methylquinolin-3-yl]methyl}-2-methoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• Synonyms: N-{[2-(3-hydroxy-1-piperidinyl)-7-methyl-3-quinolinyl]methyl}-2-methoxy-N-[3-(2-oxo-1-pyrrolidinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.0148811
• LogD (pH = 7.4): 3.507357
• Log P: 3.5195816
• Molar Refractivity: 153.2647 cm^3
• Polarizability: 59.090206 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.45
• LOG S: -5.64
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 8