1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase ID: 315429
• Molecular Formular: C18H19FN4O
• Molecular Mass: 326.3680632
• Monoisotopic Mass: 326.15428947
• SMILES: c12c(CN3CC(Nc4ccc(F)cc4)CCC3)cccc1non2
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)Cc1cccc2c1non2
• InChI: InChI=1S/C18H19FN4O/c19-14-6-8-15(9-7-14)20-16-4-2-10-23(12-16)11-13-3-1-5-17-18(13)22-24-21-17/h1,3,5-9,16,20H,2,4,10-12H2
• InChIKey: XYZLMMBZBWWGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(4-fluorophenyl)piperidin-3-amine
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(4-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.165868
• LogD (pH = 7.4): 1.8881563
• Log P: 3.1474307
• Molar Refractivity: 92.3879 cm^3
• Polarizability: 35.199287 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.24
• LOG S: -3.27
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 4