1-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine

• ChemBase ID: 646170
• Molecular Formular: C18H27ClFN3
• Molecular Mass: 339.8784832
• Monoisotopic Mass: 339.18775378
• SMILES: N1(CC(CN2CCN(CC2)C)CCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H27ClFN3/c1-21-7-9-22(10-8-21)13-16-3-2-6-23(14-16)12-15-4-5-17(19)18(20)11-15/h4-5,11,16H,2-3,6-10,12-14H2,1H3
• InChIKey: NJEFHWMGFHLGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine
• IUPAC Traditional name: 1-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine
• Synonyms: 1-{[1-(4-chloro-3-fluorobenzyl)piperidin-3-yl]methyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.789614
• LogD (pH = 7.4): 1.2967235
• Log P: 3.0374725
• Molar Refractivity: 95.8423 cm^3
• Polarizability: 37.08578 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -2.73
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4