1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[2-(pyridin-2-yl)ethyl]piperazine

• ChemBase ID: 573012
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCN(CCc2ncccc2)CC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C20H31N3O2/c1-2-8-21-18(3-1)4-9-22-10-12-23(13-11-22)19-5-14-25-20(17-19)6-15-24-16-7-20/h1-3,8,19H,4-7,9-17H2
• InChIKey: CPXHJDLHAXAWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[2-(pyridin-2-yl)ethyl]piperazine
• IUPAC Traditional name: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-[2-(pyridin-2-yl)ethyl]piperazine
• Synonyms: 1-(1,9-dioxaspiro[5.5]undec-4-yl)-4-(2-pyridin-2-ylethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5629392
• LogD (pH = 7.4): -0.99376196
• Log P: 0.70871526
• Molar Refractivity: 99.5117 cm^3
• Polarizability: 39.227573 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.05
• LOG S: -0.51
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 4