3-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 678366
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)CC2N(C(C)C)CCNC2=O)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1nc2c(o1)cccc2)C(C)C
• InChI: InChI=1S/C20H27N5O3/c1-14(2)25-8-7-21-19(27)16(25)13-18(26)23-9-11-24(12-10-23)20-22-15-5-3-4-6-17(15)28-20/h3-6,14,16H,7-13H2,1-2H3,(H,21,27)
• InChIKey: PJKUXZIEKAIRDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 3-{2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one
• Synonyms: 3-{2-[4-(1,3-benzoxazol-2-yl)-1-piperazinyl]-2-oxoethyl}-4-isopropyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838728
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.45868936
• LogD (pH = 7.4): 0.88560915
• Log P: 1.0232155
• Molar Refractivity: 104.8219 cm^3
• Polarizability: 41.392284 Å^3
• Polar Surface Area: 81.92 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: 1.31
• LOG S: -1.69
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 3