2-ethyl-4-(2-methylpyridin-4-yl)-1-(propan-2-yl)piperazine

• ChemBase ID: 317815
• Molecular Formular: C15H25N3
• Molecular Mass: 247.3791
• Monoisotopic Mass: 247.20484782
• SMILES: N1(C(CN(c2cc(ncc2)C)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C15H25N3/c1-5-14-11-17(8-9-18(14)12(2)3)15-6-7-16-13(4)10-15/h6-7,10,12,14H,5,8-9,11H2,1-4H3
• InChIKey: RJNAZRRMDMWWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-(2-methylpyridin-4-yl)-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 2-ethyl-1-isopropyl-4-(2-methylpyridin-4-yl)piperazine
• Synonyms: 2-ethyl-1-isopropyl-4-(2-methyl-4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9793127
• LogD (pH = 7.4): -0.10694717
• Log P: 2.5545874
• Molar Refractivity: 77.0815 cm^3
• Polarizability: 29.722261 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.18
• LOG S: -2.71
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3