2-phenoxy-1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 721665
• Molecular Formular: C26H26N4O2
• Molecular Mass: 426.51024
• Monoisotopic Mass: 426.20557609
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(Oc3ccccc3)C)CC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC(CC1)n1c(nc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C26H26N4O2/c1-19(32-21-9-3-2-4-10-21)26(31)29-17-14-20(15-18-29)30-24-13-6-5-11-22(24)28-25(30)23-12-7-8-16-27-23/h2-13,16,19-20H,14-15,17-18H2,1H3
• InChIKey: WYQYKNVQCOWYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-1-{4-[2-(pyridin-2-yl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 2-phenoxy-1-{4-[2-(pyridin-2-yl)-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[1-(2-phenoxypropanoyl)-4-piperidinyl]-2-(2-pyridinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.291485
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.015334
• LogD (pH = 7.4): 4.0154943
• Log P: 4.0154967
• Molar Refractivity: 132.6162 cm^3
• Polarizability: 49.54475 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.62
• LOG S: -5.12
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5