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76956-02-0 molecular structure
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[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 and InChIs

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

Cite this record

CBID:128117 http://www.chembase.cn/molecule-128117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.451419  H Acceptors
H Donor LogD (pH = 5.5) -1.1308321 
LogD (pH = 7.4) 0.58445394  Log P 2.0261304 
Molar Refractivity 116.2315 cm3 Polarizability 39.2491 Å3
Polar Surface Area 75.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

DETAILS

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