1-[2-(1H-imidazol-1-yl)acetyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 414870
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: N1(C(=O)Cn2cncc2)CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C24H26N4O3/c1-31-22-6-2-4-19(14-22)18-7-9-21(10-8-18)26-24(30)20-5-3-12-28(15-20)23(29)16-27-13-11-25-17-27/h2,4,6-11,13-14,17,20H,3,5,12,15-16H2,1H3,(H,26,30)
• InChIKey: JDRWNUYRWYXIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-imidazol-1-yl)acetyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(imidazol-1-yl)acetyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(1H-imidazol-1-ylacetyl)-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8259085
• LogD (pH = 7.4): 2.2903419
• Log P: 2.3497188
• Molar Refractivity: 119.7143 cm^3
• Polarizability: 46.605164 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.1
• LOG S: -4.85
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5