2-ethyl-1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}butan-1-one

• ChemBase ID: 650292
• Molecular Formular: C17H25FN2O
• Molecular Mass: 292.3916032
• Monoisotopic Mass: 292.19509165
• SMILES: N1(C(=O)C(CC)CC)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC(C1)Nc1cccc(c1)F)CC
• InChI: InChI=1S/C17H25FN2O/c1-3-13(4-2)17(21)20-10-6-9-16(12-20)19-15-8-5-7-14(18)11-15/h5,7-8,11,13,16,19H,3-4,6,9-10,12H2,1-2H3
• InChIKey: AWAOSRNXPFNETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}butan-1-one
• IUPAC Traditional name: 2-ethyl-1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}butan-1-one
• Synonyms: 1-(2-ethylbutanoyl)-N-(3-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.94437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.42543
• LogD (pH = 7.4): 3.432399
• Log P: 3.4324887
• Molar Refractivity: 84.3731 cm^3
• Polarizability: 31.858635 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.84
• LOG S: -4.61
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5