4-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-4-oxobutanamide

• ChemBase ID: 595518
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)CCC(=O)N)CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: NC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C20H22N2O3/c21-18(23)9-10-19(24)22-11-3-6-17(13-22)20(25)16-8-7-14-4-1-2-5-15(14)12-16/h1-2,4-5,7-8,12,17H,3,6,9-11,13H2,(H2,21,23)
• InChIKey: KNNRXZITGQTEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-4-oxobutanamide
• IUPAC Traditional name: 4-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-4-oxobutanamide
• Synonyms: 4-[3-(2-naphthoyl)-1-piperidinyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.751399
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4077177
• LogD (pH = 7.4): 1.4077178
• Log P: 1.4077178
• Molar Refractivity: 95.47 cm^3
• Polarizability: 37.988396 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -2.38
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5