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

• ChemBase ID: 734905
• Molecular Formular: C23H30FN3O
• Molecular Mass: 383.5022032
• Monoisotopic Mass: 383.23729082
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc(F)ccc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O/c1-28-23-10-3-2-9-22(23)27-14-12-26(13-15-27)21-8-5-11-25(18-21)17-19-6-4-7-20(24)16-19/h2-4,6-7,9-10,16,21H,5,8,11-15,17-18H2,1H3
• InChIKey: WJSUFDDYUIGIBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.052979
• LogD (pH = 7.4): 2.8428392
• Log P: 4.1221223
• Molar Refractivity: 113.0592 cm^3
• Polarizability: 43.241043 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: 3.93
• LOG S: -3.12
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4