2-[(3-fluorophenyl)methyl]-4-(1H-pyrazole-4-carbonyl)morpholine

• ChemBase ID: 518408
• Molecular Formular: C15H16FN3O2
• Molecular Mass: 289.3048432
• Monoisotopic Mass: 289.12265499
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(F)ccc1)c1c[nH]nc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C15H16FN3O2/c16-13-3-1-2-11(6-13)7-14-10-19(4-5-21-14)15(20)12-8-17-18-9-12/h1-3,6,8-9,14H,4-5,7,10H2,(H,17,18)
• InChIKey: YJPZSEWEDNUZQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-4-(1H-pyrazole-4-carbonyl)morpholine
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-4-(1H-pyrazole-4-carbonyl)morpholine
• Synonyms: 2-(3-fluorobenzyl)-4-(1H-pyrazol-4-ylcarbonyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.964603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5724914
• LogD (pH = 7.4): 1.5713518
• Log P: 1.5725251
• Molar Refractivity: 76.9459 cm^3
• Polarizability: 28.459896 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.74
• LOG S: -3.11
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3