2-[4-(hydroxymethyl)phenyl]-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase ID: 562550
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)Cc2ccc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C21H23N3O2/c1-14-4-9-17-18(11-14)23-21(22-17)19-3-2-10-24(19)20(26)12-15-5-7-16(13-25)8-6-15/h4-9,11,19,25H,2-3,10,12-13H2,1H3,(H,22,23)
• InChIKey: XQAIDXDYAJLIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)phenyl]-1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(hydroxymethyl)phenyl]-1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• Synonyms: (4-{2-[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.603556
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5368257
• LogD (pH = 7.4): 2.6965892
• Log P: 2.6991267
• Molar Refractivity: 100.9747 cm^3
• Polarizability: 39.993546 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.52
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4