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1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
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ChemBase ID:
370414
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Molecular Formular:
C17H24N6O2S
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Molecular Mass:
376.47646
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Monoisotopic Mass:
376.16814504
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SMILES and InChIs
SMILES:
n1c([nH]nc1)SCCNC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
Canonical SMILES:
CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCCSc1ncn[nH]1
InChI:
InChI=1S/C17H24N6O2S/c1-23-9-6-15(7-10-23)25-14-4-2-13(3-5-14)21-16(24)18-8-11-26-17-19-12-20-22-17/h2-5,12,15H,6-11H2,1H3,(H2,18,21,24)(H,19,20,22)
InChIKey:
WHLUPKHIIYRZNJ-UHFFFAOYSA-N
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Cite this record
CBID:370414 http://www.chembase.cn/molecule-370414.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
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IUPAC Traditional name
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1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
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Synonyms
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N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]urea
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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7.3790665
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-1.458505
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LogD (pH = 7.4)
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0.009065772
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Log P
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0.16548477
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Molar Refractivity
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105.7946 cm3
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Polarizability
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39.321285 Å3
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Polar Surface Area
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95.17 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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3
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Log P
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1.52
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LOG S
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-3.24
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Polar Surface Area
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95.17 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent