1-[6-(propan-2-yl)pyridin-2-yl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase ID: 494906
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: n1c(N2CCN(Cc3cnccc3)CC2)cccc1C(C)C
• Canonical SMILES: CC(c1cccc(n1)N1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4/c1-15(2)17-6-3-7-18(20-17)22-11-9-21(10-12-22)14-16-5-4-8-19-13-16/h3-8,13,15H,9-12,14H2,1-2H3
• InChIKey: WMHCLFGBMNYRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(propan-2-yl)pyridin-2-yl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC Traditional name: 1-(6-isopropylpyridin-2-yl)-4-(pyridin-3-ylmethyl)piperazine
• Synonyms: 1-(6-isopropylpyridin-2-yl)-4-(pyridin-3-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1265253
• LogD (pH = 7.4): 2.9594586
• Log P: 3.1868873
• Molar Refractivity: 90.9419 cm^3
• Polarizability: 34.733074 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.3
• LOG S: -1.02
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4