methyl 9-[4-(pyridin-4-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase ID: 822854
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)OC)CCC2(CC1)CCC(N1CCN(c3ccncc3)CC1)CC2
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCC(CC2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-27-20(26)25-12-8-21(9-13-25)6-2-18(3-7-21)23-14-16-24(17-15-23)19-4-10-22-11-5-19/h4-5,10-11,18H,2-3,6-9,12-17H2,1H3
• InChIKey: YIBBCMCDULOLDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-[4-(pyridin-4-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC Traditional name: methyl 9-[4-(pyridin-4-yl)piperazin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• Synonyms: methyl 9-(4-pyridin-4-ylpiperazin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.3627169
• Log P: 2.1863627
• Molar Refractivity: 106.8374 cm^3
• Polarizability: 41.271843 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5254258

供应商提供(Chembridge)

• Log P: 2.4
• LOG S: -2.96
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0