N-(3,5-dimethylphenyl)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carboxamide

• ChemBase ID: 337113
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: C(=O)(N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C23H28N2O3/c1-15-10-16(2)12-19(11-15)24-23(27)25-9-5-6-18(14-25)22(26)21-8-7-20(28-4)13-17(21)3/h7-8,10-13,18H,5-6,9,14H2,1-4H3,(H,24,27)
• InChIKey: XPBHYXIHKSTQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-3-(4-methoxy-2-methylbenzoyl)piperidine-1-carboxamide
• Synonyms: N-(3,5-dimethylphenyl)-3-(4-methoxy-2-methylbenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.690613
• LogD (pH = 7.4): 4.6906123
• Log P: 4.690613
• Molar Refractivity: 113.0229 cm^3
• Polarizability: 42.27846 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.71
• LOG S: -6.12
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3