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

• ChemBase ID: 779439
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1(C(=O)C=C(C)C)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)C=C(C)C
• InChI: InChI=1S/C24H28N2O3/c1-17(2)14-23(27)26-13-5-7-20(16-26)24(28)25-21-11-9-18(10-12-21)19-6-4-8-22(15-19)29-3/h4,6,8-12,14-15,20H,5,7,13,16H2,1-3H3,(H,25,28)
• InChIKey: DZZHLKBBLZCGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.956226
• LogD (pH = 7.4): 3.956227
• Log P: 3.956227
• Molar Refractivity: 116.9671 cm^3
• Polarizability: 45.50239 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: 4.81
• LOG S: -6.26
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4