3-[4-(diphenylmethyl)piperazine-1-carbonyl]pyridazine

• ChemBase ID: 345196
• Molecular Formular: C22H22N4O
• Molecular Mass: 358.43628
• Monoisotopic Mass: 358.17936134
• SMILES: C(=O)(N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1nnccc1
• Canonical SMILES: O=C(c1cccnn1)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H22N4O/c27-22(20-12-7-13-23-24-20)26-16-14-25(15-17-26)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,21H,14-17H2
• InChIKey: QVFNXGKXVSXJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(diphenylmethyl)piperazine-1-carbonyl]pyridazine
• IUPAC Traditional name: 3-[4-(diphenylmethyl)piperazine-1-carbonyl]pyridazine
• Synonyms: 3-{[4-(diphenylmethyl)-1-piperazinyl]carbonyl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4827857
• LogD (pH = 7.4): 2.7151437
• Log P: 2.815479
• Molar Refractivity: 107.2097 cm^3
• Polarizability: 40.58136 Å^3
• Polar Surface Area: 49.33 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: 1.33
• LOG S: -2.95
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4