4-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 516858
• Molecular Formular: C24H24N2O3
• Molecular Mass: 388.45896
• Monoisotopic Mass: 388.17869264
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)CC(CC(c2ccccc2)c2ccccc2)OCC1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCOC(C1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N2O3/c27-24(21-11-13-26(28)14-12-21)25-15-16-29-22(18-25)17-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,22-23H,15-18H2
• InChIKey: ZVWQNDPQMYTJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-[2-(2,2-diphenylethyl)morpholine-4-carbonyl]pyridin-1-ium-1-olate
• Synonyms: 2-(2,2-diphenylethyl)-4-(1-oxidoisonicotinoyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5131974
• LogD (pH = 7.4): 2.5132015
• Log P: 2.5132015
• Molar Refractivity: 113.4421 cm^3
• Polarizability: 42.84411 Å^3
• Polar Surface Area: 56.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.57
• LOG S: -5.21
• Polar Surface Area: 56.48 Å^2
• Rotatable Bonds: 5