2-(2-chloro-6-fluorophenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 317114
• Molecular Formular: C18H20ClFN4O
• Molecular Mass: 362.8290032
• Monoisotopic Mass: 362.13096718
• SMILES: N1(c2ncccn2)CC(CNC(=O)Cc2c(F)cccc2Cl)CCC1
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H20ClFN4O/c19-15-5-1-6-16(20)14(15)10-17(25)23-11-13-4-2-9-24(12-13)18-21-7-3-8-22-18/h1,3,5-8,13H,2,4,9-12H2,(H,23,25)
• InChIKey: FTHQJQGNSAWGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• Synonyms: 2-(2-chloro-6-fluorophenyl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9475975
• LogD (pH = 7.4): 2.949805
• Log P: 2.9498336
• Molar Refractivity: 96.3848 cm^3
• Polarizability: 36.068314 Å^3
• Polar Surface Area: 58.12 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: 2.32
• LOG S: -3.83
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5