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

• ChemBase ID: 578421
• Molecular Formular: C30H35FN4O3
• Molecular Mass: 518.6223032
• Monoisotopic Mass: 518.26931922
• SMILES: c1(c(CN(C(=O)c2c(F)cccc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)C)N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1nc2cc(C)ccc2cc1CN(C(=O)c1ccccc1F)CCCN1CCCC1=O
• InChI: InChI=1S/C30H35FN4O3/c1-21-11-12-22-18-23(29(32-27(22)17-21)34-14-4-7-24(36)20-34)19-35(16-6-15-33-13-5-10-28(33)37)30(38)25-8-2-3-9-26(25)31/h2-3,8-9,11-12,17-18,24,36H,4-7,10,13-16,19-20H2,1H3
• InChIKey: CFHUGLBQPGPXQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.869814
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3152542
• LogD (pH = 7.4): 3.8077302
• Log P: 3.8199549
• Molar Refractivity: 147.0179 cm^3
• Polarizability: 56.22367 Å^3
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.45
• LOG S: -5.78
• Polar Surface Area: 76.98 Å^2
• Rotatable Bonds: 8