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

• ChemBase ID: 862453
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(c2c(ncn1)cccc2)N1CCN(CC2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1ncnc2c1cccc2
• InChI: InChI=1S/C21H31N5O/c1-27-15-14-24-8-6-18(7-9-24)16-25-10-12-26(13-11-25)21-19-4-2-3-5-20(19)22-17-23-21/h2-5,17-18H,6-16H2,1H3
• InChIKey: FQSDPLKIFZDRDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.6042676
• LogD (pH = 7.4): -0.30385935
• Log P: 2.4151149
• Molar Refractivity: 110.9053 cm^3
• Polarizability: 43.437344 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: 1.88
• LOG S: -2.49
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6