6-[4-(piperidine-1-sulfonyl)phenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 519152
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(c2cc3c(=O)[nH]cnc3cc2)cc1
• Canonical SMILES: O=c1[nH]cnc2c1cc(cc2)c1ccc(cc1)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C19H19N3O3S/c23-19-17-12-15(6-9-18(17)20-13-21-19)14-4-7-16(8-5-14)26(24,25)22-10-2-1-3-11-22/h4-9,12-13H,1-3,10-11H2,(H,20,21,23)
• InChIKey: OQVMKTXXNGEHNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(piperidine-1-sulfonyl)phenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-[4-(piperidine-1-sulfonyl)phenyl]-3H-quinazolin-4-one
• Synonyms: 6-[4-(piperidin-1-ylsulfonyl)phenyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.200187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2732925
• LogD (pH = 7.4): 2.2751565
• Log P: 2.2757163
• Molar Refractivity: 102.1289 cm^3
• Polarizability: 39.672737 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.07
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 2