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

• ChemBase ID: 430946
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)CC=C)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)OC
• InChI: InChI=1S/C23H26N2O3/c1-3-6-22(26)25-14-5-8-19(16-25)23(27)24-20-12-10-17(11-13-20)18-7-4-9-21(15-18)28-2/h3-4,7,9-13,15,19H,1,5-6,8,14,16H2,2H3,(H,24,27)
• InChIKey: CRKSQLXFYFNTBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4110544
• LogD (pH = 7.4): 3.4110544
• Log P: 3.4110544
• Molar Refractivity: 111.6359 cm^3
• Polarizability: 43.657227 Å^3
• Polar Surface Area: 58.64 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: 3.61
• LOG S: -4.83
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5