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

• ChemBase ID: 375612
• Molecular Formular: C24H32N6O2
• Molecular Mass: 436.54988
• Monoisotopic Mass: 436.25867429
• SMILES: C(C(=O)N1CCN(c2ncccn2)CCC1)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)CC1N(CCNC1=O)CCCc1ccccc1
• InChI: InChI=1S/C24H32N6O2/c31-22(29-14-6-15-30(18-17-29)24-26-10-5-11-27-24)19-21-23(32)25-12-16-28(21)13-4-9-20-7-2-1-3-8-20/h1-3,5,7-8,10-11,21H,4,6,9,12-19H2,(H,25,32)
• InChIKey: KPLBUOYQQUMWJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085337
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07948338
• LogD (pH = 7.4): 1.3276618
• Log P: 1.4919013
• Molar Refractivity: 124.9604 cm^3
• Polarizability: 47.46909 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.9
• LOG S: -2.99
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7