1-(2-methylpyridin-4-yl)-4-(pyridin-4-ylmethyl)piperazine

• ChemBase ID: 620695
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2ccncc2)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H20N4/c1-14-12-16(4-7-18-14)20-10-8-19(9-11-20)13-15-2-5-17-6-3-15/h2-7,12H,8-11,13H2,1H3
• InChIKey: ZHVZWUULXHHUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-4-(pyridin-4-ylmethyl)piperazine
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-4-(pyridin-4-ylmethyl)piperazine
• Synonyms: 1-(2-methylpyridin-4-yl)-4-(pyridin-4-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9709473
• LogD (pH = 7.4): -0.19108446
• Log P: 1.3489077
• Molar Refractivity: 81.427 cm^3
• Polarizability: 31.039316 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 1.28
• LOG S: 0.06