N-[(2-methoxynaphthalen-1-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase ID: 532805
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: N1(C(=O)CCC(C(=O)NCc2c3c(ccc2OC)cccc3)C1)CCCN1C(=O)CCC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)cccc2
• InChI: InChI=1S/C25H31N3O4/c1-32-22-11-9-18-6-2-3-7-20(18)21(22)16-26-25(31)19-10-12-24(30)28(17-19)15-5-14-27-13-4-8-23(27)29/h2-3,6-7,9,11,19H,4-5,8,10,12-17H2,1H3,(H,26,31)
• InChIKey: CVDVNXQXKIHSMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxynaphthalen-1-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2-methoxynaphthalen-1-yl)methyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• Synonyms: N-[(2-methoxy-1-naphthyl)methyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.360467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9728008
• LogD (pH = 7.4): 0.972801
• Log P: 0.972801
• Molar Refractivity: 122.1374 cm^3
• Polarizability: 48.29097 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -2.72
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7