2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenol

• ChemBase ID: 856811
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2c(O)cccc2)CCC1
• Canonical SMILES: Oc1ccccc1C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H22N4O2/c26-19-9-2-1-8-18(19)21(27)25-12-5-6-16(14-25)20-23-11-13-24(20)15-17-7-3-4-10-22-17/h1-4,7-11,13,16,26H,5-6,12,14-15H2
• InChIKey: YGGRZRHUEKUWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.180789
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.11876
• LogD (pH = 7.4): 2.765706
• Log P: 2.766538
• Molar Refractivity: 102.7786 cm^3
• Polarizability: 39.110123 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: 0.91
• LOG S: -0.74
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 4