ethyl 4-{1-[1-(ethoxycarbonyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate

• ChemBase ID: 566963
• Molecular Formular: C20H36N4O4
• Molecular Mass: 396.52424
• Monoisotopic Mass: 396.27365565
• SMILES: N1(C(=O)OCC)CCC(N2CC(N3CCN(C(=O)OCC)CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C20H36N4O4/c1-3-27-19(25)22-10-7-17(8-11-22)24-9-5-6-18(16-24)21-12-14-23(15-13-21)20(26)28-4-2/h17-18H,3-16H2,1-2H3
• InChIKey: KPNIPIYLZSPUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[1-(ethoxycarbonyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[1-(ethoxycarbonyl)piperidin-4-yl]piperidin-3-yl}piperazine-1-carboxylate
• Synonyms: ethyl 3-[4-(ethoxycarbonyl)-1-piperazinyl]-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.28
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 0
• Log P: 2.15

JChem

• Molar Refractivity: 108.0064 cm^3
• Polarizability: 42.265835 Å^3
• Polar Surface Area: 65.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4354434
• LogD (pH = 7.4): -1.0698153
• Log P: 0.9542911