1-[(3-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine

• ChemBase ID: 749057
• Molecular Formular: C18H22FN3S
• Molecular Mass: 331.4507832
• Monoisotopic Mass: 331.15184694
• SMILES: N1(c2ncc(cc2)CSC)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3S/c1-23-14-16-5-6-18(20-12-16)22-9-7-21(8-10-22)13-15-3-2-4-17(19)11-15/h2-6,11-12H,7-10,13-14H2,1H3
• InChIKey: RFVFJKFNBCCAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazine
• Synonyms: 1-(3-fluorobenzyl)-4-{5-[(methylthio)methyl]-2-pyridinyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3648028
• LogD (pH = 7.4): 3.8723812
• Log P: 4.0433984
• Molar Refractivity: 97.0178 cm^3
• Polarizability: 36.555637 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -2.98
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5