1-(2-fluorophenyl)-4-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperazine

• ChemBase ID: 461511
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3nocc3)CCC2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccon1
• InChI: InChI=1S/C19H25FN4O/c20-18-5-1-2-6-19(18)24-11-9-23(10-12-24)17-4-3-8-22(15-17)14-16-7-13-25-21-16/h1-2,5-7,13,17H,3-4,8-12,14-15H2
• InChIKey: IUJUDVHFPBWJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-4-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperazine
• IUPAC Traditional name: 1-(2-fluorophenyl)-4-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperazine
• Synonyms: 1-(2-fluorophenyl)-4-[1-(3-isoxazolylmethyl)-3-piperidinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39329803
• LogD (pH = 7.4): 2.1461914
• Log P: 2.7258108
• Molar Refractivity: 97.5158 cm^3
• Polarizability: 36.714794 Å^3
• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -1.7
• Polar Surface Area: 35.75 Å^2
• Rotatable Bonds: 4