1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(morpholin-4-yl)propan-1-one

• ChemBase ID: 401132
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(C(=O)CCN2CCOCC2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCN1CCOCC1
• InChI: InChI=1S/C18H26FN3O2/c19-15-3-5-16(6-4-15)20-17-2-1-8-22(14-17)18(23)7-9-21-10-12-24-13-11-21/h3-6,17,20H,1-2,7-14H2
• InChIKey: NMFAHRJXCFGEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(morpholin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(morpholin-4-yl)propan-1-one
• Synonyms: N-(4-fluorophenyl)-1-[3-(4-morpholinyl)propanoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46435848
• LogD (pH = 7.4): 1.0207559
• Log P: 1.20984
• Molar Refractivity: 93.1726 cm^3
• Polarizability: 35.2134 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.62
• LOG S: -2.13
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5