N-[4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide

• ChemBase ID: 495285
• Molecular Formular: C25H27FN4O
• Molecular Mass: 418.5064832
• Monoisotopic Mass: 418.21688972
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2ccc(NC(=O)C)cc2)CCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C25H27FN4O/c1-17-27-14-24(20-7-9-22(26)10-8-20)25(28-17)21-4-3-13-30(16-21)15-19-5-11-23(12-6-19)29-18(2)31/h5-12,14,21H,3-4,13,15-16H2,1-2H3,(H,29,31)
• InChIKey: MGFMYFFZPHNMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• IUPAC Traditional name: N-[4-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)phenyl]acetamide
• Synonyms: N-[4-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}methyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35508
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9662372
• LogD (pH = 7.4): 2.651069
• Log P: 4.185454
• Molar Refractivity: 122.3387 cm^3
• Polarizability: 47.145245 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: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -5.93
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5