5-(4-cyclohexylpiperazin-1-yl)-1-(4-methylpentyl)azepan-2-one

• ChemBase ID: 513651
• Molecular Formular: C22H41N3O
• Molecular Mass: 363.58044
• Monoisotopic Mass: 363.32496295
• SMILES: N1(C(=O)CCC(N2CCN(CC2)C2CCCCC2)CC1)CCCC(C)C
• Canonical SMILES: CC(CCCN1CCC(CCC1=O)N1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C22H41N3O/c1-19(2)7-6-13-25-14-12-21(10-11-22(25)26)24-17-15-23(16-18-24)20-8-4-3-5-9-20/h19-21H,3-18H2,1-2H3
• InChIKey: VPJOODYMLMVMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyclohexylpiperazin-1-yl)-1-(4-methylpentyl)azepan-2-one
• IUPAC Traditional name: 5-(4-cyclohexylpiperazin-1-yl)-1-(4-methylpentyl)azepan-2-one
• Synonyms: 5-(4-cyclohexyl-1-piperazinyl)-1-(4-methylpentyl)-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13386087
• LogD (pH = 7.4): 1.530094
• Log P: 3.484315
• Molar Refractivity: 109.7968 cm^3
• Polarizability: 43.337734 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -2.24
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5