N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase ID: 607923
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H25FN4O2/c24-20-9-3-1-6-17(20)14-27-12-5-7-18(15-27)26-22(29)11-13-28-16-25-21-10-4-2-8-19(21)23(28)30/h1-4,6,8-10,16,18H,5,7,11-15H2,(H,26,29)
• InChIKey: SSBYJEUZFGLOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(4-oxoquinazolin-3-yl)propanamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(4-oxo-3(4H)-quinazolinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.702842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65509737
• LogD (pH = 7.4): 2.1886444
• Log P: 2.4315314
• Molar Refractivity: 115.3583 cm^3
• Polarizability: 42.819176 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -3.53
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6