1-(3-chloro-4-methylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}piperidine

• ChemBase ID: 625883
• Molecular Formular: C18H23ClN4
• Molecular Mass: 330.85502
• Monoisotopic Mass: 330.16112444
• SMILES: c12n(cnc2)CCN(C1)C1CCN(c2cc(c(cc2)C)Cl)CC1
• Canonical SMILES: Cc1ccc(cc1Cl)N1CCC(CC1)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C18H23ClN4/c1-14-2-3-16(10-18(14)19)21-6-4-15(5-7-21)22-8-9-23-13-20-11-17(23)12-22/h2-3,10-11,13,15H,4-9,12H2,1H3
• InChIKey: VFRPCQIRDYDCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}piperidine
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)-4-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}piperidine
• Synonyms: 7-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0962044
• LogD (pH = 7.4): 2.483533
• Log P: 2.8037171
• Molar Refractivity: 96.1563 cm^3
• Polarizability: 36.219196 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.81
• LOG S: -3.0
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 2