N-[2-(3-methoxyphenyl)phenyl]-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxamide

• ChemBase ID: 762972
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(CC=C(C)C)CC1
• Canonical SMILES: COc1cccc(c1)c1ccccc1NC(=O)C1CCN(CC1)CC=C(C)C
• InChI: InChI=1S/C24H30N2O2/c1-18(2)11-14-26-15-12-19(13-16-26)24(27)25-23-10-5-4-9-22(23)20-7-6-8-21(17-20)28-3/h4-11,17,19H,12-16H2,1-3H3,(H,25,27)
• InChIKey: SFBLVGWFBXROCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-methoxyphenyl)phenyl]-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-(3-methoxyphenyl)phenyl]-1-(3-methylbut-2-en-1-yl)piperidine-4-carboxamide
• Synonyms: N-(3'-methoxy-2-biphenylyl)-1-(3-methyl-2-buten-1-yl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4194142
• LogD (pH = 7.4): 3.0694864
• Log P: 4.5483823
• Molar Refractivity: 117.3649 cm^3
• Polarizability: 45.877567 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.56
• LOG S: -4.77
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5