2-(pyridin-3-yl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 849003
• Molecular Formular: C16H18N4O
• Molecular Mass: 282.34032
• Monoisotopic Mass: 282.14806122
• SMILES: N1(C(=O)Cc2cnccc2)CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Cc1cccnc1
• InChI: InChI=1S/C16H18N4O/c21-16(9-13-3-1-6-17-10-13)20-8-2-4-14(11-20)15-5-7-18-12-19-15/h1,3,5-7,10,12,14H,2,4,8-9,11H2
• InChIKey: YFYKWOWPCUPGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(pyridin-3-yl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 4-[1-(pyridin-3-ylacetyl)piperidin-3-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5861398
• LogD (pH = 7.4): 0.6660534
• Log P: 0.6672006
• Molar Refractivity: 79.7223 cm^3
• Polarizability: 30.60036 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.04
• LOG S: -1.24
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3