1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3-phenylpyrrolidin-3-ol

• ChemBase ID: 721515
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C1(CN(Cc2c(OCCn3cncc3)cccc2)CC1)(c1ccccc1)O
• Canonical SMILES: OC1(CCN(C1)Cc1ccccc1OCCn1cncc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-22(20-7-2-1-3-8-20)10-12-25(17-22)16-19-6-4-5-9-21(19)27-15-14-24-13-11-23-18-24/h1-9,11,13,18,26H,10,12,14-17H2
• InChIKey: QTHHBIGRRZWFOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-3-phenylpyrrolidin-3-ol
• IUPAC Traditional name: 1-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-3-phenylpyrrolidin-3-ol
• Synonyms: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-3-phenylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Polarizability: 41.233253 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.669565
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97228754
• LogD (pH = 7.4): 1.2030699
• Log P: 2.57024
• Molar Refractivity: 106.3655 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -2.46