2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-3-methylpyrazine

• ChemBase ID: 522032
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: c1(N2CCN(CC3CCN(CC3)CCOC)CC2)nccnc1C
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1nccnc1C
• InChI: InChI=1S/C18H31N5O/c1-16-18(20-6-5-19-16)23-11-9-22(10-12-23)15-17-3-7-21(8-4-17)13-14-24-2/h5-6,17H,3-4,7-15H2,1-2H3
• InChIKey: GRUMRRBSNVZOSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-3-methylpyrazine
• IUPAC Traditional name: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-3-methylpyrazine
• Synonyms: 2-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)-3-methylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.9967365
• LogD (pH = 7.4): -1.7240278
• Log P: 0.65932345
• Molar Refractivity: 98.4405 cm^3
• Polarizability: 37.667896 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -1.8
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6