ethyl 4-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase ID: 839929
• Molecular Formular: C25H34N6O3
• Molecular Mass: 466.57586
• Monoisotopic Mass: 466.26923898
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)NCCc2nccnc2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)NCCc1nccnc1
• InChI: InChI=1S/C25H34N6O3/c1-2-34-25(33)31-17-15-30(16-18-31)24(32)20-3-5-23(6-4-20)29-13-8-21(9-14-29)27-10-7-22-19-26-11-12-28-22/h3-6,11-12,19,21,27H,2,7-10,13-18H2,1H3
• InChIKey: JDXLRNASAPQPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(4-{[2-(pyrazin-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[4-(4-{[2-(2-pyrazinyl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.516513
• LogD (pH = 7.4): -1.5759336
• Log P: 0.68076617
• Molar Refractivity: 130.6843 cm^3
• Polarizability: 49.79191 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.51
• LOG S: -5.43
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6