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

• ChemBase ID: 522265
• Molecular Formular: C23H26N4O2
• Molecular Mass: 390.47814
• Monoisotopic Mass: 390.20557609
• SMILES: C(=O)(Nc1cc(c2cc(OC)ccc2)ccc1)C1CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C23H26N4O2/c1-29-21-7-3-5-19(15-21)18-4-2-6-20(14-18)26-23(28)17-8-12-27(13-9-17)16-22-24-10-11-25-22/h2-7,10-11,14-15,17H,8-9,12-13,16H2,1H3,(H,24,25)(H,26,28)
• InChIKey: HKHQDXYCGUYSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-2-ylmethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(1H-imidazol-2-ylmethyl)-N-[3-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(1H-imidazol-2-ylmethyl)-N-(3'-methoxybiphenyl-3-yl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.595611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4443582
• LogD (pH = 7.4): 2.7046602
• Log P: 2.8663056
• Molar Refractivity: 115.1411 cm^3
• Polarizability: 45.104694 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -4.39
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6