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

• ChemBase ID: 457367
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C(=O)(c1c(OC2CCN(Cc3n(ccn3)CC)CC2)cccc1)N1CCCCC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)Oc1ccccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c1-2-26-17-12-24-22(26)18-25-15-10-19(11-16-25)29-21-9-5-4-8-20(21)23(28)27-13-6-3-7-14-27/h4-5,8-9,12,17,19H,2-3,6-7,10-11,13-16,18H2,1H3
• InChIKey: UGCYSJCVFDCGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98890674
• LogD (pH = 7.4): 2.1443675
• Log P: 2.250393
• Molar Refractivity: 115.5258 cm^3
• Polarizability: 44.17198 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.24
• LOG S: -3.77
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5