[4-({1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

• ChemBase ID: 517017
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C22H23N3O2/c26-15-17-6-4-16(5-7-17)12-18-8-11-25(14-18)22(27)20-3-1-2-19(13-20)21-23-9-10-24-21/h1-7,9-10,13,18,26H,8,11-12,14-15H2,(H,23,24)
• InChIKey: KERLPUYBSIUZEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• IUPAC Traditional name: [4-({1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol
• Synonyms: [4-({1-[3-(1H-imidazol-2-yl)benzoyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.622343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0950177
• LogD (pH = 7.4): 2.730828
• Log P: 2.7593317
• Molar Refractivity: 116.5107 cm^3
• Polarizability: 40.771984 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: 1.66
• LOG S: -3.25
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5