1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 645660
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(n(c(nc1)C)C)CN1CC(C(=O)Nc2ccc(c3cc(OC)ccc3)cc2)CCC1
• Canonical SMILES: COc1cccc(c1)c1ccc(cc1)NC(=O)C1CCCN(C1)Cc1cnc(n1C)C
• InChI: InChI=1S/C25H30N4O2/c1-18-26-15-23(28(18)2)17-29-13-5-7-21(16-29)25(30)27-22-11-9-19(10-12-22)20-6-4-8-24(14-20)31-3/h4,6,8-12,14-15,21H,5,7,13,16-17H2,1-3H3,(H,27,30)
• InChIKey: VHQBZODDZCAPDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[4-(3-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-(3'-methoxy-4-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.922805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.403155
• LogD (pH = 7.4): 2.3330631
• Log P: 3.2157886
• Molar Refractivity: 124.875 cm^3
• Polarizability: 48.630707 Å^3
• Polar Surface Area: 59.39 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: 3.76
• LOG S: -4.96
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5