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

• ChemBase ID: 688210
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H26N6O/c27-19(26-10-2-1-6-18(26)17-5-3-7-21-15-17)16-24-11-13-25(14-12-24)20-22-8-4-9-23-20/h3-5,7-9,15,18H,1-2,6,10-14,16H2
• InChIKey: AKWSTDRFLKCDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-3-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-3-yl)piperidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-(4-{2-oxo-2-[2-(3-pyridinyl)-1-piperidinyl]ethyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5159494
• LogD (pH = 7.4): 1.1992354
• Log P: 1.2190117
• Molar Refractivity: 105.1151 cm^3
• Polarizability: 39.906696 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -2.35
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 4