[1-methyl-5-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]methanol

• ChemBase ID: 128117
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: OCc1nn(c(n1)NCCCOc1cc(ccc1)CN1CCCCC1)C
• Canonical SMILES: OCc1nn(c(n1)NCCCOc1cccc(c1)CN1CCCCC1)C
• InChI: InChI=1S/C19H29N5O2/c1-23-19(21-18(15-25)22-23)20-9-6-12-26-17-8-5-7-16(13-17)14-24-10-3-2-4-11-24/h5,7-8,13,25H,2-4,6,9-12,14-15H2,1H3,(H,20,21,22)
• InChIKey: VTLNPNNUIJHJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-5-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)-1H-1,2,4-triazol-3-yl]methanol
• IUPAC Traditional name: loxtidine
• Synonyms: Loxtidine

Database IDs

• CAS Number: 76956-02-0
• PubChem SID: 162222431
• PubChem CID: 55473
• Chemspider ID: 50093
• Unique Ingredient Identifier: X16K5179V5
• Wikipedia Title: Loxtidine

CALCULATED PROPERTIES

• Acid pKa: 13.451419
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1308321
• LogD (pH = 7.4): 0.58445394
• Log P: 2.0261304
• Molar Refractivity: 116.2315 cm^3
• Polarizability: 39.2491 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled