2-[(3-fluorophenyl)methyl]-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]morpholine

• ChemBase ID: 551050
• Molecular Formular: C22H28FN3O
• Molecular Mass: 369.4756232
• Monoisotopic Mass: 369.22164075
• SMILES: N1(C2CCN(Cc3cnccc3)CC2)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28FN3O/c23-20-5-1-3-18(13-20)14-22-17-26(11-12-27-22)21-6-9-25(10-7-21)16-19-4-2-8-24-15-19/h1-5,8,13,15,21-22H,6-7,9-12,14,16-17H2
• InChIKey: HKGQLZIYLSMPCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluorophenyl)methyl]-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]morpholine
• IUPAC Traditional name: 2-[(3-fluorophenyl)methyl]-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]morpholine
• Synonyms: 2-(3-fluorobenzyl)-4-[1-(3-pyridinylmethyl)-4-piperidinyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9114062
• LogD (pH = 7.4): 1.4510448
• Log P: 2.720879
• Molar Refractivity: 106.2236 cm^3
• Polarizability: 41.13644 Å^3
• Polar Surface Area: 28.6 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: 2.54
• LOG S: -2.46
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5