1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 443981
• Molecular Formular: C25H36N4O2
• Molecular Mass: 424.57894
• Monoisotopic Mass: 424.28382641
• SMILES: C(=O)(c1c(OC2CCN(Cc3nc([nH]c3)CCCC)CC2)cccc1)N1CCCCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C25H36N4O2/c1-2-3-11-24-26-18-20(27-24)19-28-16-12-21(13-17-28)31-23-10-6-5-9-22(23)25(30)29-14-7-4-8-15-29/h5-6,9-10,18,21H,2-4,7-8,11-17,19H2,1H3,(H,26,27)
• InChIKey: KDUJFIYJVPQJAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.286648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7955005
• LogD (pH = 7.4): 3.1754675
• Log P: 3.390952
• Molar Refractivity: 124.3009 cm^3
• Polarizability: 47.858276 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.55
• LOG S: -5.43
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6