1-[2-(2,2-diphenylethyl)morpholin-4-yl]pent-4-en-1-one

• ChemBase ID: 539996
• Molecular Formular: C23H27NO2
• Molecular Mass: 349.46598
• Monoisotopic Mass: 349.20417911
• SMILES: N1(C(=O)CCC=C)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: C=CCCC(=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H27NO2/c1-2-3-14-23(25)24-15-16-26-21(18-24)17-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h2,4-13,21-22H,1,3,14-18H2
• InChIKey: QIWRQVKZPMARQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[2-(2,2-diphenylethyl)morpholin-4-yl]pent-4-en-1-one
• Synonyms: 2-(2,2-diphenylethyl)-4-(4-pentenoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4225416
• LogD (pH = 7.4): 4.4225416
• Log P: 4.4225416
• Molar Refractivity: 105.4892 cm^3
• Polarizability: 41.060303 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.19
• LOG S: -4.52
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7