4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one

• ChemBase ID: 550779
• Molecular Formular: C22H35N5O2
• Molecular Mass: 401.5456
• Monoisotopic Mass: 401.27907539
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccn1)CC1C(=O)NCCN1CC(C)(C)C
• InChI: InChI=1S/C22H35N5O2/c1-22(2,3)17-27-12-9-24-21(29)19(27)15-20(28)26-11-6-10-25(13-14-26)16-18-7-4-5-8-23-18/h4-5,7-8,19H,6,9-17H2,1-3H3,(H,24,29)
• InChIKey: VLVIDWQMYGDVGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• IUPAC Traditional name: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl}piperazin-2-one
• Synonyms: 4-(2,2-dimethylpropyl)-3-{2-oxo-2-[4-(2-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406153
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3090975
• LogD (pH = 7.4): 0.31199908
• Log P: 0.5983791
• Molar Refractivity: 113.9588 cm^3
• Polarizability: 44.746624 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -0.07
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 6