5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 626303
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C22H23N3O4/c1-29-19-7-6-14-9-16(5-4-15(14)10-19)20(26)17-3-2-8-25(12-17)13-18-11-23-22(28)24-21(18)27/h4-7,9-11,17H,2-3,8,12-13H2,1H3,(H2,23,24,27,28)
• InChIKey: FEBYGYUEDCGETD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[3-(6-methoxy-2-naphthoyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.68427
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6880656
• LogD (pH = 7.4): 1.0738006
• Log P: 1.6561391
• Molar Refractivity: 108.7863 cm^3
• Polarizability: 42.90006 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.07
• LOG S: -4.69
• Polar Surface Area: 95.26 Å^2
• Rotatable Bonds: 5