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

• ChemBase ID: 509422
• Molecular Formular: C26H30N2O2
• Molecular Mass: 402.5286
• Monoisotopic Mass: 402.23072821
• SMILES: N1(C(=O)C2CC=CCC2)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC=CC1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H30N2O2/c1-19-6-5-9-23(18-19)20-10-12-24(13-11-20)27-25(29)21-14-16-28(17-15-21)26(30)22-7-3-2-4-8-22/h2-3,5-6,9-13,18,21-22H,4,7-8,14-17H2,1H3,(H,27,29)
• InChIKey: IZBQOIQHGDEYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(cyclohex-3-ene-1-carbonyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-cyclohexen-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): 4.8367023
• LogD (pH = 7.4): 4.8367033
• Log P: 4.836704
• Molar Refractivity: 123.4147 cm^3
• Polarizability: 47.729614 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: 3.75
• LOG S: -6.5
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4