N-(2-ethylphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide

• ChemBase ID: 740301
• Molecular Formular: C26H28N2O3
• Molecular Mass: 416.51212
• Monoisotopic Mass: 416.20999277
• SMILES: C(=O)(N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCCC(C1)C(=O)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C26H28N2O3/c1-3-18-7-4-5-9-24(18)27-26(30)28-14-6-8-22(17-28)25(29)21-11-10-20-16-23(31-2)13-12-19(20)15-21/h4-5,7,9-13,15-16,22H,3,6,8,14,17H2,1-2H3,(H,27,30)
• InChIKey: QRQASOXVJHHCFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-(6-methoxynaphthalene-2-carbonyl)piperidine-1-carboxamide
• Synonyms: N-(2-ethylphenyl)-3-(6-methoxy-2-naphthoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 4.78
• LOG S: -6.34

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 13.531781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0978155
• LogD (pH = 7.4): 5.097815
• Log P: 5.0978155
• Molar Refractivity: 123.9917 cm^3
• Polarizability: 48.118614 Å^3
• Polar Surface Area: 58.64 Å^2