1-{1-[(4-ethynylphenyl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine

• ChemBase ID: 645097
• Molecular Formular: C24H28FN3
• Molecular Mass: 377.4976232
• Monoisotopic Mass: 377.22672613
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3ccc(C#C)cc3)CCC2)CC1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C24H28FN3/c1-2-20-9-11-21(12-10-20)18-26-13-5-6-22(19-26)27-14-16-28(17-15-27)24-8-4-3-7-23(24)25/h1,3-4,7-12,22H,5-6,13-19H2
• InChIKey: ISYKSCQOUQWPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-ethynylphenyl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• IUPAC Traditional name: 1-{1-[(4-ethynylphenyl)methyl]piperidin-3-yl}-4-(2-fluorophenyl)piperazine
• Synonyms: 1-[1-(4-ethynylbenzyl)-3-piperidinyl]-4-(2-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1629796
• LogD (pH = 7.4): 2.810132
• Log P: 4.430629
• Molar Refractivity: 111.7683 cm^3
• Polarizability: 43.310837 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.35
• LOG S: -4.17
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5