(1-{1-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase ID: 330948
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: c1(cc(no1)C(c1ccccc1)c1ccccc1)C(=O)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)C(=O)c1onc(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H33N3O3/c32-20-21-8-7-15-31(19-21)24-13-16-30(17-14-24)28(33)26-18-25(29-34-26)27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-12,18,21,24,27,32H,7-8,13-17,19-20H2
• InChIKey: MQWAABLTBTVDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{1-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{1-[3-(diphenylmethyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}piperidin-3-yl)methanol
• Synonyms: (1'-{[3-(diphenylmethyl)-5-isoxazolyl]carbonyl}-1,4'-bipiperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.431449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28272605
• LogD (pH = 7.4): 1.140535
• Log P: 3.045308
• Molar Refractivity: 134.1268 cm^3
• Polarizability: 51.039963 Å^3
• Polar Surface Area: 69.81 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -5.77
• Polar Surface Area: 69.81 Å^2