N-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}methyl)acetamide

• ChemBase ID: 724181
• Molecular Formular: C14H22FN5O
• Molecular Mass: 295.3557832
• Monoisotopic Mass: 295.18083857
• SMILES: n1c(N2CCC(CNC(=O)C)CC2)ncc(c1N(C)C)F
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H22FN5O/c1-10(21)16-8-11-4-6-20(7-5-11)14-17-9-12(15)13(18-14)19(2)3/h9,11H,4-8H2,1-3H3,(H,16,21)
• InChIKey: OCTRODZPIHZOOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}methyl)acetamide
• IUPAC Traditional name: N-({1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]piperidin-4-yl}methyl)acetamide
• Synonyms: N-({1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-4-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.29
• Polar Surface Area: 61.36 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.766858
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0354165
• LogD (pH = 7.4): 1.1703451
• Log P: 1.1723938
• Molar Refractivity: 81.699 cm^3
• Polarizability: 29.443533 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4