6-[(3S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine

• ChemBase ID: 1755
• Molecular Formular: C30H27N5
• Molecular Mass: 457.56888
• Monoisotopic Mass: 457.22664589
• SMILES: C1CN(C[C@H](Cc2ccccc2)N1)c1nnc(c2cc3ccccc3cc2)c(c1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1cc(nnc1c1ccc2c(c1)cccc2)N1CCN[C@H](C1)Cc1ccccc1
• InChI: InChI=1S/C30H27N5/c1-2-6-22(7-3-1)18-27-21-35(17-16-32-27)29-20-28(24-12-14-31-15-13-24)30(34-33-29)26-11-10-23-8-4-5-9-25(23)19-26/h1-15,19-20,27,32H,16-18,21H2/t27-/m0/s1
• InChIKey: WFSFNKVFXLIZIY-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
• IUPAC Traditional name: 6-[(3S)-3-benzylpiperazin-1-yl]-3-(naphthalen-2-yl)-4-(pyridin-4-yl)pyridazine
• Synonyms: 6((S)-3-Benzylpiperazin-1-Yl)-3-(Naphthalen-2-Yl)-4-(Pyridin-4-Yl)Pyrazine

Database IDs

• PubChem SID: 160965211; 46506846
• PubChem CID: 4369379

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4331796
• LogD (pH = 7.4): 3.9925737
• Log P: 5.4673834
• Molar Refractivity: 142.4934 cm^3
• Polarizability: 57.999935 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.75
• LOG S: -5.47
• Solubility (Water): 1.57e-03 g/l

DETAILS

DrugBank - DB01988

Drug information: experimental