1-(3-fluoropyridin-4-yl)-4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazine

• ChemBase ID: 707593
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: N1(c2c(F)cncc2)CCN(C/C(=C/c2occc2)/C)CC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C17H20FN3O/c1-14(11-15-3-2-10-22-15)13-20-6-8-21(9-7-20)17-4-5-19-12-16(17)18/h2-5,10-12H,6-9,13H2,1H3/b14-11+
• InChIKey: NGSYIWXYHNFVSN-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoropyridin-4-yl)-4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-(3-fluoropyridin-4-yl)-4-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperazine
• Synonyms: 1-(3-fluoropyridin-4-yl)-4-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.70788515
• LogD (pH = 7.4): 2.3871636
• Log P: 2.4914355
• Molar Refractivity: 86.2003 cm^3
• Polarizability: 32.04642 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.54
• LOG S: -3.41
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4