4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-ol

• ChemBase ID: 485987
• Molecular Formular: C25H26N4O2
• Molecular Mass: 414.49954
• Monoisotopic Mass: 414.20557609
• SMILES: n1(c(CN2CCC(Cc3cc(no3)c3ccccc3)(CC2)O)ccc1)c1ncccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1cccn1c1ccccn1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H26N4O2/c30-25(18-22-17-23(27-31-22)20-7-2-1-3-8-20)11-15-28(16-12-25)19-21-9-6-14-29(21)24-10-4-5-13-26-24/h1-10,13-14,17,30H,11-12,15-16,18-19H2
• InChIKey: OKUHSTDJWRUAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-ol
• Synonyms: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2091851
• LogD (pH = 7.4): 2.9491665
• Log P: 3.516831
• Molar Refractivity: 131.5628 cm^3
• Polarizability: 47.51474 Å^3
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -5.48
• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 6