N-{[1-(2-acetamidoacetyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide

• ChemBase ID: 488532
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CNC(=O)C)CC(CNC(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-15(25)22-13-20(26)24-11-5-6-16(14-24)12-23-21(27)19-10-4-8-17-7-2-3-9-18(17)19/h2-4,7-10,16H,5-6,11-14H2,1H3,(H,22,25)(H,23,27)
• InChIKey: SHASCXHDFSZFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-acetamidoacetyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• IUPAC Traditional name: N-{[1-(2-acetamidoacetyl)piperidin-3-yl]methyl}naphthalene-1-carboxamide
• Synonyms: N-{[1-(N-acetylglycyl)-3-piperidinyl]methyl}-1-naphthamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.019153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6876134
• LogD (pH = 7.4): 0.6876127
• Log P: 0.6876136
• Molar Refractivity: 103.7283 cm^3
• Polarizability: 40.76746 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.03
• LOG S: -3.37
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5