1-(3,3-diphenylpiperidin-1-yl)-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 821258
• Molecular Formular: C24H29NO3
• Molecular Mass: 379.49196
• Monoisotopic Mass: 379.21474379
• SMILES: N1(CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)COCC1OCCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)COCC1CCCO1
• InChI: InChI=1S/C24H29NO3/c26-23(18-27-17-22-13-7-16-28-22)25-15-8-14-24(19-25,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-6,9-12,22H,7-8,13-19H2
• InChIKey: RUZKQLMBSCXIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-diphenylpiperidin-1-yl)-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-(3,3-diphenylpiperidin-1-yl)-2-(oxolan-2-ylmethoxy)ethanone
• Synonyms: 3,3-diphenyl-1-[(tetrahydrofuran-2-ylmethoxy)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.808065
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.522479
• LogD (pH = 7.4): 3.522479
• Log P: 3.522479
• Molar Refractivity: 120.6635 cm^3
• Polarizability: 43.15719 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.78
• LOG S: -5.3