3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase ID: 515867
• Molecular Formular: C23H36N4O2
• Molecular Mass: 400.55754
• Monoisotopic Mass: 400.28382641
• SMILES: C1(CC(=O)N2CCN(CCC2)CCCc2ccccc2)N(C(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCN(CC1)CCCc1ccccc1)C(C)C
• InChI: InChI=1S/C23H36N4O2/c1-19(2)27-15-11-24-23(29)21(27)18-22(28)26-14-7-13-25(16-17-26)12-6-10-20-8-4-3-5-9-20/h3-5,8-9,19,21H,6-7,10-18H2,1-2H3,(H,24,29)
• InChIKey: DJFRZDPGCAGTAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC Traditional name: 4-isopropyl-3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-isopropyl-3-{2-oxo-2-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.13
• LOG S: -1.08
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.8011136
• LogD (pH = 7.4): 0.2790622
• Log P: 1.6188884
• Molar Refractivity: 117.019 cm^3
• Polarizability: 45.57263 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.372967
• H Acceptors: 4