1-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-ol

• ChemBase ID: 715000
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCN1CC(O)CCC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)CCn1cnc(c1c1[nH]cc(n1)C)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-15-12-21-20(23-15)19-18(16-6-3-2-4-7-16)22-14-25(19)11-10-24-9-5-8-17(26)13-24/h2-4,6-7,12,14,17,26H,5,8-11,13H2,1H3,(H,21,23)
• InChIKey: IISHLAZPPRUPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-ol
• IUPAC Traditional name: 1-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}piperidin-3-ol
• Synonyms: 1-[2-(4-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4130125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5805737
• LogD (pH = 7.4): 0.36484694
• Log P: 1.8633062
• Molar Refractivity: 112.7217 cm^3
• Polarizability: 41.19835 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.01
• LOG S: -2.47
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5