1-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase ID: 687730
• Molecular Formular: C19H29F2N3
• Molecular Mass: 337.4504664
• Monoisotopic Mass: 337.23295438
• SMILES: c1(CN2CCC(C(N3CCN(CC3)C)C)CC2)c(F)cccc1F
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H29F2N3/c1-15(24-12-10-22(2)11-13-24)16-6-8-23(9-7-16)14-17-18(20)4-3-5-19(17)21/h3-5,15-16H,6-14H2,1-2H3
• InChIKey: SGWFWJHNEQFCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(1-{1-[(2,6-difluorophenyl)methyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• Synonyms: 1-{1-[1-(2,6-difluorobenzyl)-4-piperidinyl]ethyl}-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.082735
• LogD (pH = 7.4): 0.5986519
• Log P: 2.951148
• Molar Refractivity: 95.7715 cm^3
• Polarizability: 36.69018 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: 2.18
• LOG S: -2.51
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4