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

• ChemBase ID: 377817
• Molecular Formular: C32H40N4O5
• Molecular Mass: 560.6838
• Monoisotopic Mass: 560.2998704
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2ccc(cc2nc1N1CCCC(C1)O)C)CCCN1CCCC1=O
• InChI: InChI=1S/C32H40N4O5/c1-22-12-13-23-19-24(31(33-27(23)18-22)35-15-5-8-25(37)21-35)20-36(17-7-16-34-14-6-11-29(34)38)32(39)26-9-4-10-28(40-2)30(26)41-3/h4,9-10,12-13,18-19,25,37H,5-8,11,14-17,20-21H2,1-3H3
• InChIKey: LSTLRMSYOBHQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8572097
• LogD (pH = 7.4): 3.3496857
• Log P: 3.3619103
• Molar Refractivity: 159.7279 cm^3
• Polarizability: 61.609657 Å^3
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.12
• LOG S: -5.34
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 8