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

• ChemBase ID: 748950
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCN1C(CO)CCCC1)c1ccccc1
• Canonical SMILES: OCC1CCCCN1CCn1cnc(c1c1nccn1CC)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-2-25-13-11-23-22(25)21-20(18-8-4-3-5-9-18)24-17-27(21)15-14-26-12-7-6-10-19(26)16-28/h3-5,8-9,11,13,17,19,28H,2,6-7,10,12,14-16H2,1H3
• InChIKey: CZLFKBFQLWMPGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.78724337
• LogD (pH = 7.4): 1.0010723
• Log P: 2.7569885
• Molar Refractivity: 122.3765 cm^3
• Polarizability: 44.885567 Å^3
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -3.37
• Polar Surface Area: 59.11 Å^2
• Rotatable Bonds: 7