4-cyclopentyl-3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase ID: 712879
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: c1(nc(CC2N(C3CCCC3)CCNC2=O)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C1NCCN(C1Cc1onc(n1)c1c(C)ncc2c1CCNC2)C1CCCC1
• InChI: InChI=1S/C21H28N6O2/c1-13-19(16-6-7-22-11-14(16)12-24-13)20-25-18(29-26-20)10-17-21(28)23-8-9-27(17)15-4-2-3-5-15/h12,15,17,22H,2-11H2,1H3,(H,23,28)
• InChIKey: WZXFJUKCKLJQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopentyl-3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-cyclopentyl-3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• Synonyms: 4-cyclopentyl-3-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.608295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4733143
• LogD (pH = 7.4): -0.50487894
• Log P: 1.2062981
• Molar Refractivity: 120.6395 cm^3
• Polarizability: 42.52692 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.55
• LOG S: -2.56
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 4