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

• ChemBase ID: 845805
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: N1(C(=O)[C@@H](NC(=O)C)C)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1CCCC(C1)c1nc(C)ncc1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H25FN4O2/c1-13(24-15(3)27)21(28)26-10-4-5-17(12-26)20-19(11-23-14(2)25-20)16-6-8-18(22)9-7-16/h6-9,11,13,17H,4-5,10,12H2,1-3H3,(H,24,27)/t13-,17?/m0/s1
• InChIKey: QVDQYUAUDFUVPF-CWQZNGJJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.60338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9347978
• LogD (pH = 7.4): 1.9349228
• Log P: 1.9349269
• Molar Refractivity: 104.4317 cm^3
• Polarizability: 41.009384 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -4.16
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4