2-methoxy-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine

• ChemBase ID: 691873
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N1(C(c2ccc(c3c(nccn3)OC)cc2)C)CCCCC1
• Canonical SMILES: COc1nccnc1c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C18H23N3O/c1-14(21-12-4-3-5-13-21)15-6-8-16(9-7-15)17-18(22-2)20-11-10-19-17/h6-11,14H,3-5,12-13H2,1-2H3
• InChIKey: DTVUQVLKOBWZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine
• IUPAC Traditional name: 2-methoxy-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrazine
• Synonyms: 2-methoxy-3-[4-(1-piperidin-1-ylethyl)phenyl]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18793258
• LogD (pH = 7.4): 1.0335691
• Log P: 3.216101
• Molar Refractivity: 88.3886 cm^3
• Polarizability: 35.74644 Å^3
• Polar Surface Area: 38.25 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: 3.51
• LOG S: -3.36
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4