2-(1-benzyl-4-phenylpiperidine-4-carbonyl)-1,2-oxazolidin-4-ol

• ChemBase ID: 570636
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N1(C(=O)C2(CCN(CC2)Cc2ccccc2)c2ccccc2)OCC(C1)O
• Canonical SMILES: OC1CON(C1)C(=O)C1(CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-20-16-24(27-17-20)21(26)22(19-9-5-2-6-10-19)11-13-23(14-12-22)15-18-7-3-1-4-8-18/h1-10,20,25H,11-17H2
• InChIKey: HUNGILYIRKZIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-4-phenylpiperidine-4-carbonyl)-1,2-oxazolidin-4-ol
• IUPAC Traditional name: 2-(1-benzyl-4-phenylpiperidine-4-carbonyl)-1,2-oxazolidin-4-ol
• Synonyms: 2-[(1-benzyl-4-phenyl-4-piperidinyl)carbonyl]-4-isoxazolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.926464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.502827
• LogD (pH = 7.4): 1.1172386
• Log P: 2.6672242
• Molar Refractivity: 104.5379 cm^3
• Polarizability: 40.92259 Å^3
• Polar Surface Area: 53.01 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: 1.27
• LOG S: -2.96
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4