1-cyclobutanecarbonyl-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 750452
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1(C(=O)C2CCC2)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)C1CCC1
• InChI: InChI=1S/C24H28N2O3/c1-29-22-9-3-7-19(15-22)17-10-12-21(13-11-17)25-23(27)20-8-4-14-26(16-20)24(28)18-5-2-6-18/h3,7,9-13,15,18,20H,2,4-6,8,14,16H2,1H3,(H,25,27)
• InChIKey: LNDQGWRMUDJFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7943025
• LogD (pH = 7.4): 3.7943027
• Log P: 3.7943027
• Molar Refractivity: 114.3641 cm^3
• Polarizability: 45.004757 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -5.29
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4