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

• ChemBase ID: 385058
• Molecular Formular: C25H25ClN2O3
• Molecular Mass: 436.9306
• Monoisotopic Mass: 436.15537035
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CC(C(=O)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C25H25ClN2O3/c1-16-5-3-7-22(26)23(16)27-25(30)28-12-4-6-20(15-28)24(29)19-9-8-18-14-21(31-2)11-10-17(18)13-19/h3,5,7-11,13-14,20H,4,6,12,15H2,1-2H3,(H,27,30)
• InChIKey: DTLPMIYMKZEHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.152974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2572913
• LogD (pH = 7.4): 5.257284
• Log P: 5.2572913
• Molar Refractivity: 124.1955 cm^3
• Polarizability: 48.129204 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.71
• LOG S: -6.54
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3