2-(4-fluorophenyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]morpholine

• ChemBase ID: 510432
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C21H20FN3O2/c22-19-7-5-17(6-8-19)20-15-24(11-12-27-20)21(26)18-4-1-3-16(13-18)14-25-10-2-9-23-25/h1-10,13,20H,11-12,14-15H2
• InChIKey: FDJKJRZTSGWRLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]morpholine
• IUPAC Traditional name: 2-(4-fluorophenyl)-4-[3-(pyrazol-1-ylmethyl)benzoyl]morpholine
• Synonyms: 2-(4-fluorophenyl)-4-[3-(1H-pyrazol-1-ylmethyl)benzoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1318898
• LogD (pH = 7.4): 3.1320117
• Log P: 3.132013
• Molar Refractivity: 112.0195 cm^3
• Polarizability: 37.907364 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.56
• LOG S: -3.2
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4