2-(2-aminoethyl)-N-[3-(3-fluorophenyl)phenyl]morpholine-4-carboxamide

• ChemBase ID: 696345
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: C(=O)(N1CC(OCC1)CCN)Nc1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: NCCC1OCCN(C1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c20-16-5-1-3-14(11-16)15-4-2-6-17(12-15)22-19(24)23-9-10-25-18(13-23)7-8-21/h1-6,11-12,18H,7-10,13,21H2,(H,22,24)
• InChIKey: ZJZZOSPTXYSPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[3-(3-fluorophenyl)phenyl]morpholine-4-carboxamide
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[3-(3-fluorophenyl)phenyl]morpholine-4-carboxamide
• Synonyms: 2-(2-aminoethyl)-N-(3'-fluorobiphenyl-3-yl)morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.249821
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7926925
• LogD (pH = 7.4): -0.113915004
• Log P: 2.2189326
• Molar Refractivity: 96.3036 cm^3
• Polarizability: 37.63175 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.68
• LOG S: -3.14
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4