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

• ChemBase ID: 831079
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: C(=O)(c1ncccc1O)N1CC(c2n(ccn2)Cc2ccccc2)CCC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-18-9-4-10-22-19(18)21(27)25-12-5-8-17(15-25)20-23-11-13-24(20)14-16-6-2-1-3-7-16/h1-4,6-7,9-11,13,17,26H,5,8,12,14-15H2
• InChIKey: ZFZCCQFBFRTYRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.576268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5076575
• LogD (pH = 7.4): 2.8830957
• Log P: 2.9680214
• Molar Refractivity: 102.9288 cm^3
• Polarizability: 39.117798 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: 2.17
• LOG S: -3.7
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4