[3-({1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 454434
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: C(=O)(N1CC(Cc2cc(CO)ccc2)CC1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C22H23N3O2/c26-15-18-5-3-4-16(13-18)12-17-8-11-25(14-17)22(27)20-7-2-1-6-19(20)21-23-9-10-24-21/h1-7,9-10,13,17,26H,8,11-12,14-15H2,(H,23,24)
• InChIKey: OWRMMLVIZIWNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [3-({1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: [3-({1-[2-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1936991
• LogD (pH = 7.4): 2.740391
• Log P: 2.7593317
• Molar Refractivity: 116.5107 cm^3
• Polarizability: 40.777073 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.83
• LOG S: -2.54
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5