2-(morpholin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 332996
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: C(=O)(N1CCN(Cc2ncccc2)CC1)CC1NCCOC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccn1)CC1COCCN1
• InChI: InChI=1S/C16H24N4O2/c21-16(11-15-13-22-10-5-18-15)20-8-6-19(7-9-20)12-14-3-1-2-4-17-14/h1-4,15,18H,5-13H2
• InChIKey: OUNGNZHYEFRUAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(morpholin-3-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
• Synonyms: 3-{2-oxo-2-[4-(2-pyridinylmethyl)-1-piperazinyl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2505655
• LogD (pH = 7.4): -1.1411668
• Log P: -0.56081414
• Molar Refractivity: 83.8213 cm^3
• Polarizability: 33.183193 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.44
• LOG S: -0.2
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4