3-[1-(4-oxo-3,4-dihydroquinazoline-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 420410
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H19N3O4/c25-19-16-8-1-2-9-17(16)22-18(23-19)20(26)24-10-4-7-15(12-24)13-5-3-6-14(11-13)21(27)28/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,27,28)(H,22,23,25)
• InChIKey: TYJGQRCQFQQKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-oxo-3,4-dihydroquinazoline-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(4-oxo-3H-quinazoline-2-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(4-oxo-3,4-dihydroquinazolin-2-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040893
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9078767
• LogD (pH = 7.4): -0.8901063
• Log P: 2.38017
• Molar Refractivity: 104.7652 cm^3
• Polarizability: 38.459663 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.11
• LOG S: -3.75
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 3