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

• ChemBase ID: 573871
• Molecular Formular: C23H29F2N3O
• Molecular Mass: 401.4926664
• Monoisotopic Mass: 401.227869
• SMILES: N1(C2CN(Cc3c(cc(cc3)F)OC)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H29F2N3O/c1-29-23-15-20(25)5-4-18(23)16-26-10-2-3-22(17-26)28-13-11-27(12-14-28)21-8-6-19(24)7-9-21/h4-9,15,22H,2-3,10-14,16-17H2,1H3
• InChIKey: MHFMUTGVUNGLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3517671
• LogD (pH = 7.4): 3.1504657
• Log P: 4.264824
• Molar Refractivity: 113.2756 cm^3
• Polarizability: 42.89685 Å^3
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.43
• LOG S: -3.59
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4