1-[(4-fluorophenyl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase ID: 419361
• Molecular Formular: C21H25FN2
• Molecular Mass: 324.4350032
• Monoisotopic Mass: 324.20017703
• SMILES: N1(C2Cc3c(CC2)cccc3)CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25FN2/c22-20-8-5-17(6-9-20)16-23-11-13-24(14-12-23)21-10-7-18-3-1-2-4-19(18)15-21/h1-6,8-9,21H,7,10-16H2
• InChIKey: KJVZXSNCRUPDHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• Synonyms: 1-(4-fluorobenzyl)-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3427582
• LogD (pH = 7.4): 2.99982
• Log P: 4.4618225
• Molar Refractivity: 97.8156 cm^3
• Polarizability: 37.600067 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.54
• LOG S: -3.58
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3