N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]morpholine-2-carboxamide

• ChemBase ID: 780222
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: C(=O)(N(Cc1ccc(F)cc1)CCC1=CCCCC1)C1OCCNC1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)C1CNCCO1)CCC1=CCCCC1
• InChI: InChI=1S/C20H27FN2O2/c21-18-8-6-17(7-9-18)15-23(12-10-16-4-2-1-3-5-16)20(24)19-14-22-11-13-25-19/h4,6-9,19,22H,1-3,5,10-15H2
• InChIKey: PPXKPQNKUQOZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]morpholine-2-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-N-[(4-fluorophenyl)methyl]morpholine-2-carboxamide
• Synonyms: N-(2-cyclohex-1-en-1-ylethyl)-N-(4-fluorobenzyl)morpholine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.949429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6681383
• LogD (pH = 7.4): 2.3645291
• Log P: 2.861464
• Molar Refractivity: 97.3154 cm^3
• Polarizability: 37.48959 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.28
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6