1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 840118
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)C1=CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1=CCCC1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C25H28N2O2/c1-18-5-4-8-22(17-18)19-9-11-23(12-10-19)26-24(28)20-13-15-27(16-14-20)25(29)21-6-2-3-7-21/h4-6,8-12,17,20H,2-3,7,13-16H2,1H3,(H,26,28)
• InChIKey: MYCAWEWRCHAHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(cyclopent-1-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1-cyclopenten-1-ylcarbonyl)-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6044426
• LogD (pH = 7.4): 4.604444
• Log P: 4.6044445
• Molar Refractivity: 118.573 cm^3
• Polarizability: 45.883476 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.49
• LOG S: -6.96
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4