3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase ID: 679290
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)Cc1cccnc1
• InChI: InChI=1S/C16H22N4O3/c21-15(20-7-1-2-9-23-20)10-14-16(22)18-6-8-19(14)12-13-4-3-5-17-11-13/h3-5,11,14H,1-2,6-10,12H2,(H,18,22)
• InChIKey: XYWLOZUEDOWYQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
• Synonyms: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(3-pyridinylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870849
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.922908
• LogD (pH = 7.4): -0.46595803
• Log P: -0.4555758
• Molar Refractivity: 84.3144 cm^3
• Polarizability: 32.897285 Å^3
• Polar Surface Area: 74.77 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: 0.93
• LOG S: -0.04
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 4