3-{3-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 427867
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C27H25N3O3/c31-25(13-15-30-18-28-24-10-4-3-9-23(24)27(30)33)29-14-5-8-22(17-29)26(32)21-12-11-19-6-1-2-7-20(19)16-21/h1-4,6-7,9-12,16,18,22H,5,8,13-15,17H2
• InChIKey: YMJGCNVYSYJNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-{3-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-3-oxopropyl}quinazolin-4-one
• Synonyms: 3-{3-[3-(2-naphthoyl)-1-piperidinyl]-3-oxopropyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.318535
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2741528
• LogD (pH = 7.4): 3.276527
• Log P: 3.2765574
• Molar Refractivity: 128.6909 cm^3
• Polarizability: 49.189045 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -4.44
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 5