2-chloro-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine

• ChemBase ID: 691653
• Molecular Formular: C17H20ClN3
• Molecular Mass: 301.8138
• Monoisotopic Mass: 301.13457534
• SMILES: N1(C(c2ccc(c3ncc(nc3)Cl)cc2)C)CCCCC1
• Canonical SMILES: Clc1ncc(nc1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C17H20ClN3/c1-13(21-9-3-2-4-10-21)14-5-7-15(8-6-14)16-11-20-17(18)12-19-16/h5-8,11-13H,2-4,9-10H2,1H3
• InChIKey: CADJLMVFELUGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine
• IUPAC Traditional name: 2-chloro-5-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine
• Synonyms: 2-chloro-5-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1908003
• LogD (pH = 7.4): 1.3783536
• Log P: 3.6035364
• Molar Refractivity: 87.478 cm^3
• Polarizability: 35.141262 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -3.7
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3