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

• ChemBase ID: 348383
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: N1(C(=O)CN)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: NCC(=O)N1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C13H18FN3O/c14-10-3-5-11(6-4-10)16-12-2-1-7-17(9-12)13(18)8-15/h3-6,12,16H,1-2,7-9,15H2
• InChIKey: WCSYTFRIMRFRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-amino-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethanone
• Synonyms: 1-(aminoacetyl)-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Polarizability: 26.03942 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.169812
• LogD (pH = 7.4): -0.42889565
• Log P: 0.37569943
• Molar Refractivity: 69.3294 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 1.11
• LOG S: -1.98