1-(piperidin-1-yl)-2-{2-[1-(pyrrolidin-3-yl)-1H-imidazol-2-yl]phenoxy}ethan-1-one

• ChemBase ID: 788978
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(n(ccn1)C1CCNC1)c1c(OCC(=O)N2CCCCC2)cccc1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccccc1c1nccn1C1CNCC1
• InChI: InChI=1S/C20H26N4O2/c25-19(23-11-4-1-5-12-23)15-26-18-7-3-2-6-17(18)20-22-10-13-24(20)16-8-9-21-14-16/h2-3,6-7,10,13,16,21H,1,4-5,8-9,11-12,14-15H2
• InChIKey: IJANUZKAWWITSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)-2-{2-[1-(pyrrolidin-3-yl)-1H-imidazol-2-yl]phenoxy}ethan-1-one
• IUPAC Traditional name: 1-(piperidin-1-yl)-2-{2-[1-(pyrrolidin-3-yl)imidazol-2-yl]phenoxy}ethanone
• Synonyms: 1-{[2-(1-pyrrolidin-3-yl-1H-imidazol-2-yl)phenoxy]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.585611
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1146991
• LogD (pH = 7.4): -1.5620505
• Log P: 1.4981083
• Molar Refractivity: 110.6075 cm^3
• Polarizability: 39.53985 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5