3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase ID: 850046
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)C1CC=CCC1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C21H35N3O2/c1-2-22-14-16-23(17-15-22)20(25)9-8-18-10-12-24(13-11-18)21(26)19-6-4-3-5-7-19/h3-4,18-19H,2,5-17H2,1H3
• InChIKey: ZXMCDJGHBYHCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• Synonyms: 1-{3-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.108236335
• LogD (pH = 7.4): 1.4518071
• Log P: 1.7192622
• Molar Refractivity: 106.5504 cm^3
• Polarizability: 40.921818 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.63
• LOG S: -1.78
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4