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

• ChemBase ID: 407140
• Molecular Formular: C23H30FN3O
• Molecular Mass: 383.5022032
• Monoisotopic Mass: 383.23729082
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3ccc(cc3)OC)CCC2)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H30FN3O/c1-28-21-10-8-19(9-11-21)17-25-12-4-5-20(18-25)26-13-15-27(16-14-26)23-7-3-2-6-22(23)24/h2-3,6-11,20H,4-5,12-18H2,1H3
• InChIKey: KSGZTMKWKGZLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9220313
• LogD (pH = 7.4): 2.623454
• Log P: 4.1221223
• Molar Refractivity: 113.0592 cm^3
• Polarizability: 43.2412 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: 4.14
• LOG S: -2.9
• Polar Surface Area: 18.95 Å^2
• Rotatable Bonds: 4