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

• ChemBase ID: 345479
• Molecular Formular: C19H22ClFN4O
• Molecular Mass: 376.8555832
• Monoisotopic Mass: 376.14661724
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2c(Cl)cccc2F)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1c(F)cccc1Cl
• InChI: InChI=1S/C19H22ClFN4O/c1-14(26)24-8-10-25(11-9-24)19-15(4-3-7-23-19)12-22-13-16-17(20)5-2-6-18(16)21/h2-7,22H,8-13H2,1H3
• InChIKey: FIZISTWUGQAXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8027897
• LogD (pH = 7.4): 2.3428125
• Log P: 2.5616572
• Molar Refractivity: 101.8463 cm^3
• Polarizability: 38.45236 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: 0.56
• LOG S: -3.11
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5