4-fluoro-3-methoxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 505762
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2cc(c(cc2)F)OC)CCC1
• Canonical SMILES: COc1cc(ccc1F)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H21FN4O2/c1-25-16-10-14(5-6-15(16)19)17(24)22-11-13-4-2-9-23(12-13)18-20-7-3-8-21-18/h3,5-8,10,13H,2,4,9,11-12H2,1H3,(H,22,24)
• InChIKey: CCJNJBIIYAURBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methoxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-fluoro-3-methoxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• Synonyms: 4-fluoro-3-methoxy-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2057161
• LogD (pH = 7.4): 2.2079241
• Log P: 2.2079523
• Molar Refractivity: 93.9918 cm^3
• Polarizability: 34.65118 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.06
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5