3-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenol

• ChemBase ID: 524387
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2cc(O)ccc2)CCC1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-20-10-4-8-18(14-20)22(27)25-12-5-9-19(16-25)21-23-11-13-24(21)15-17-6-2-1-3-7-17/h1-4,6-8,10-11,13-14,19,26H,5,9,12,15-16H2
• InChIKey: BXRMJQOICGOSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1-benzyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 3-[3-(1-benzylimidazol-2-yl)piperidine-1-carbonyl]phenol
• Synonyms: 3-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.819438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6984758
• LogD (pH = 7.4): 3.3033326
• Log P: 3.3460264
• Molar Refractivity: 105.4577 cm^3
• Polarizability: 40.00453 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.01
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4