1-(5-chloropyridin-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazine

• ChemBase ID: 762905
• Molecular Formular: C18H19ClN6
• Molecular Mass: 354.83666
• Monoisotopic Mass: 354.13597232
• SMILES: N1(c2ncc(cc2)Cl)CCN(c2ncc(Cn3cncc3)cc2)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C18H19ClN6/c19-16-2-4-18(22-12-16)25-9-7-24(8-10-25)17-3-1-15(11-21-17)13-23-6-5-20-14-23/h1-6,11-12,14H,7-10,13H2
• InChIKey: NTBCMRXUXPOLGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5689828
• LogD (pH = 7.4): 2.899426
• Log P: 3.0068235
• Molar Refractivity: 100.6173 cm^3
• Polarizability: 37.088425 Å^3
• Polar Surface Area: 50.08 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: 1.73
• LOG S: -3.27
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4