2-{4-[4-(piperidin-1-ylmethyl)benzoyl]piperazin-1-yl}pyrazine

• ChemBase ID: 564902
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C21H27N5O/c27-21(26-14-12-25(13-15-26)20-16-22-8-9-23-20)19-6-4-18(5-7-19)17-24-10-2-1-3-11-24/h4-9,16H,1-3,10-15,17H2
• InChIKey: DITDRWMBXJLPRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(piperidin-1-ylmethyl)benzoyl]piperazin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[4-(piperidin-1-ylmethyl)benzoyl]piperazin-1-yl}pyrazine
• Synonyms: 2-{4-[4-(1-piperidinylmethyl)benzoyl]-1-piperazinyl}pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2116864
• LogD (pH = 7.4): 0.406971
• Log P: 1.9603536
• Molar Refractivity: 108.1628 cm^3
• Polarizability: 40.58037 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.68
• LOG S: -2.44
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4