ethyl 4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

• ChemBase ID: 437793
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c1(N2CCC(N3CCN(C(=O)OCC)CC3)CC2)ncncc1CCC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCN(CC1)c1ncncc1CCC
• InChI: InChI=1S/C19H31N5O2/c1-3-5-16-14-20-15-21-18(16)23-8-6-17(7-9-23)22-10-12-24(13-11-22)19(25)26-4-2/h14-15,17H,3-13H2,1-2H3
• InChIKey: CZIITAJDXXUKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[1-(5-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.35313836
• LogD (pH = 7.4): 1.9923434
• Log P: 2.2317147
• Molar Refractivity: 103.8522 cm^3
• Polarizability: 39.200466 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -2.59
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6