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

• ChemBase ID: 5641
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: Cc1ccc(nn1)N1CCC(CC1)CCCOc1ccc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)OCCCC1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C22H29N3O3/c1-3-27-22(26)19-7-9-20(10-8-19)28-16-4-5-18-12-14-25(15-13-18)21-11-6-17(2)23-24-21/h6-11,18H,3-5,12-16H2,1-2H3
• InChIKey: UEIUDEUUVLYRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 160969068; 99444484
• PubChem CID: 130188

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.86013
• LogD (pH = 7.4): 3.8935127
• Log P: 3.8939555
• Molar Refractivity: 111.9531 cm^3
• Polarizability: 41.98307 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.73
• LOG S: -4.0
• Solubility (Water): 3.80e-02 g/l

DETAILS

DrugBank - DB08013

Drug information: experimental