{2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase ID: 741102
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)CNC(=O)N)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O3/c20-19(25)21-11-17(23)22-10-4-7-14(12-22)18(24)16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8-9,14H,4,7,10-12H2,(H3,20,21,25)
• InChIKey: FILIIWGCGJIYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[3-(naphthalene-1-carbonyl)piperidin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[3-(1-naphthoyl)piperidin-1-yl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.782155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9509689
• LogD (pH = 7.4): 0.9509689
• Log P: 0.9509689
• Molar Refractivity: 94.2347 cm^3
• Polarizability: 37.28112 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -3.02
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4