1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase ID: 744769
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: N1(C(C(=O)Nc2ccc(Oc3cnccc3)cc2)CCCC1)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C25H31N5O2/c1-2-3-9-24-27-16-20(28-24)18-30-15-5-4-8-23(30)25(31)29-19-10-12-21(13-11-19)32-22-7-6-14-26-17-22/h6-7,10-14,16-17,23H,2-5,8-9,15,18H2,1H3,(H,27,28)(H,29,31)
• InChIKey: XGZNLNGDEFQOJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.142056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5251482
• LogD (pH = 7.4): 3.7566223
• Log P: 3.8476048
• Molar Refractivity: 125.636 cm^3
• Polarizability: 48.336838 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.41
• LOG S: -5.25
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7