3-chloro-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridazine

• ChemBase ID: 795116
• Molecular Formular: C17H28ClN5O
• Molecular Mass: 353.89012
• Monoisotopic Mass: 353.19823822
• SMILES: N1(c2nnc(cc2)Cl)CCN(CC2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(CC1)CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C17H28ClN5O/c1-24-13-12-21-6-4-15(5-7-21)14-22-8-10-23(11-9-22)17-3-2-16(18)19-20-17/h2-3,15H,4-14H2,1H3
• InChIKey: QLAWOFOIDNTSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-chloro-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridazine
• Synonyms: 3-chloro-6-(4-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}piperazin-1-yl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -4.1629143
• LogD (pH = 7.4): -0.8792097
• Log P: 1.5900776
• Molar Refractivity: 101.7353 cm^3
• Polarizability: 37.858505 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: 0.97
• LOG S: -1.6
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 6