ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate

• ChemBase ID: 5642
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: Cc1ccc(nn1)N1CCC(CC1)CCCCOc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCCCCC1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3
• InChIKey: AQILFLLHLFBLLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate
• IUPAC Traditional name: ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate
• Synonyms: (METHYLPYRIDAZINE PIPERIDINE BUTYLOXYPHENYL)ETHYLACETATE

Database IDs

• PubChem SID: 160969069; 99444485
• PubChem CID: 449026

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.304699
• LogD (pH = 7.4): 4.3380814
• Log P: 4.3385243
• Molar Refractivity: 116.5541 cm^3
• Polarizability: 43.823612 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.05
• LOG S: -4.29
• Solubility (Water): 2.03e-02 g/l

DETAILS

DrugBank - DB08014

Drug information: experimental