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

• ChemBase ID: 421751
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(C(=O)c2c(nccc2)O)CCC1
• Canonical SMILES: Oc1ncccc1C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-20-18(9-4-10-23-20)21(27)25-12-5-8-17(15-25)19-22-11-13-24(19)14-16-6-2-1-3-7-16/h1-4,6-7,9-11,13,17H,5,8,12,14-15H2,(H,23,26)
• InChIKey: XMDUVKVFOOVLHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.017555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.725437
• LogD (pH = 7.4): 3.345246
• Log P: 3.3728116
• Molar Refractivity: 103.6143 cm^3
• Polarizability: 39.115665 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -2.36
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4