(5-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}furan-2-yl)methanol

• ChemBase ID: 825143
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H22N4O3/c25-14-17-6-7-18(27-17)20(26)24-10-3-4-15(12-24)19-22-9-11-23(19)13-16-5-1-2-8-21-16/h1-2,5-9,11,15,25H,3-4,10,12-14H2
• InChIKey: DNNONWAWWHHSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• IUPAC Traditional name: (5-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}furan-2-yl)methanol
• Synonyms: [5-({3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-furyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.640995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.013867197
• LogD (pH = 7.4): 0.698952
• Log P: 0.7262892
• Molar Refractivity: 99.882 cm^3
• Polarizability: 37.862034 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.3
• LOG S: -1.62
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 5