5-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-4-propylpyrimidine

• ChemBase ID: 743335
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H25N3O2/c1-2-6-22-21(14-25-16-26-22)24(29)27-12-5-9-20(15-27)23(28)19-11-10-17-7-3-4-8-18(17)13-19/h3-4,7-8,10-11,13-14,16,20H,2,5-6,9,12,15H2,1H3
• InChIKey: OUGYNULMLZRTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-4-propylpyrimidine
• IUPAC Traditional name: 5-[3-(naphthalene-2-carbonyl)piperidine-1-carbonyl]-4-propylpyrimidine
• Synonyms: 2-naphthyl{1-[(4-propylpyrimidin-5-yl)carbonyl]piperidin-3-yl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.314064
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5969205
• LogD (pH = 7.4): 3.5969362
• Log P: 3.5969365
• Molar Refractivity: 113.9087 cm^3
• Polarizability: 44.306828 Å^3
• Polar Surface Area: 63.16 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: 3.1
• LOG S: -4.67
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5