4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase ID: 582844
• Molecular Formular: C19H22ClFN4O
• Molecular Mass: 376.8555832
• Monoisotopic Mass: 376.14661724
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CC(C(=O)NCc2ncccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1c(F)ccc(c1Cl)C)NCc1ccccn1
• InChI: InChI=1S/C19H22ClFN4O/c1-13-5-6-16(21)15(18(13)20)11-25-9-8-23-17(12-25)19(26)24-10-14-4-2-3-7-22-14/h2-7,17,23H,8-12H2,1H3,(H,24,26)
• InChIKey: VKHOYOSHLUCWEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC Traditional name: 4-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• Synonyms: 4-(2-chloro-6-fluoro-3-methylbenzyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.342717
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.059545316
• LogD (pH = 7.4): 1.7892747
• Log P: 2.333828
• Molar Refractivity: 99.9008 cm^3
• Polarizability: 38.75451 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -1.83
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5