2-[5-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase ID: 688001
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2cc3ncn(c3cc2)CCO)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N1CCC(C1)Cc1cccc(c1)CO
• InChI: InChI=1S/C22H25N3O3/c26-9-8-25-15-23-20-12-19(4-5-21(20)25)22(28)24-7-6-17(13-24)10-16-2-1-3-18(11-16)14-27/h1-5,11-12,15,17,26-27H,6-10,13-14H2
• InChIKey: DAKBMGJUZRPGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidine-1-carbonyl)-1,3-benzodiazol-1-yl]ethanol
• Synonyms: 2-[5-({3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}carbonyl)-1H-benzimidazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6082184
• LogD (pH = 7.4): 1.6719689
• Log P: 1.6728636
• Molar Refractivity: 108.5538 cm^3
• Polarizability: 42.2272 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -2.42
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 6