N-(5-chloro-2-methoxyphenyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide

• ChemBase ID: 844254
• Molecular Formular: C21H22ClFN2O4
• Molecular Mass: 420.8617832
• Monoisotopic Mass: 420.12521309
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1)Nc1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1OC)Cl
• InChI: InChI=1S/C21H22ClFN2O4/c1-28-18-8-6-15(23)11-16(18)20(26)13-4-3-9-25(12-13)21(27)24-17-10-14(22)5-7-19(17)29-2/h5-8,10-11,13H,3-4,9,12H2,1-2H3,(H,24,27)
• InChIKey: VHRVMYAMWCBKEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-(5-fluoro-2-methoxybenzoyl)piperidine-1-carboxamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-(5-fluoro-2-methoxybenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.70184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7394238
• LogD (pH = 7.4): 3.7394035
• Log P: 3.739424
• Molar Refractivity: 109.3837 cm^3
• Polarizability: 41.12212 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.44
• LOG S: -5.69
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3