2-[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-1-(morpholin-4-yl)ethan-1-one

• ChemBase ID: 483114
• Molecular Formular: C21H32FN3O2
• Molecular Mass: 377.4960832
• Monoisotopic Mass: 377.2478555
• SMILES: C(=O)(N1CCOCC1)CN(CC1CN(CCc2ccc(F)cc2)CCC1)C
• Canonical SMILES: CN(CC(=O)N1CCOCC1)CC1CCCN(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H32FN3O2/c1-23(17-21(26)25-11-13-27-14-12-25)15-19-3-2-9-24(16-19)10-8-18-4-6-20(22)7-5-18/h4-7,19H,2-3,8-17H2,1H3
• InChIKey: JZUFQKXSFOWPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-1-(morpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-[({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)amino]-1-(morpholin-4-yl)ethanone
• Synonyms: ({1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl}methyl)methyl(2-morpholin-4-yl-2-oxoethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.8210094
• LogD (pH = 7.4): -0.521718
• Log P: 1.7748617
• Molar Refractivity: 106.5171 cm^3
• Polarizability: 41.027065 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -4.08
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 7