1-{4-[3-({[(2,3,6-trifluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 853582
• Molecular Formular: C19H21F3N4O
• Molecular Mass: 378.3914496
• Monoisotopic Mass: 378.16674597
• SMILES: c1(c(c(ccc1F)F)F)CNCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H21F3N4O/c1-13(27)25-7-9-26(10-8-25)19-14(3-2-6-24-19)11-23-12-15-16(20)4-5-17(21)18(15)22/h2-6,23H,7-12H2,1H3
• InChIKey: QMCAXEQTBKKALV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({[(2,3,6-trifluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[(2,3,6-trifluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(2,3,6-trifluorobenzyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.69021577
• LogD (pH = 7.4): 2.0970566
• Log P: 2.2430165
• Molar Refractivity: 97.4743 cm^3
• Polarizability: 35.996456 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.06
• LOG S: -3.15
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5