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(1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
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ChemBase ID:
865737
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Molecular Formular:
C16H23N5O
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Molecular Mass:
301.38672
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Monoisotopic Mass:
301.19026038
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SMILES and InChIs
SMILES:
n1n(cc(n1)CO)C1CCN(Cc2ncc(cc2)CC)CC1
Canonical SMILES:
CCc1ccc(nc1)CN1CCC(CC1)n1nnc(c1)CO
InChI:
InChI=1S/C16H23N5O/c1-2-13-3-4-14(17-9-13)10-20-7-5-16(6-8-20)21-11-15(12-22)18-19-21/h3-4,9,11,16,22H,2,5-8,10,12H2,1H3
InChIKey:
WPIRLKWFWLBLDT-UHFFFAOYSA-N
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Cite this record
CBID:865737 http://www.chembase.cn/molecule-865737.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
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IUPAC Traditional name
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(1-{1-[(5-ethylpyridin-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanol
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Synonyms
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(1-{1-[(5-ethyl-2-pyridinyl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol
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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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13.902028
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.8978833
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LogD (pH = 7.4)
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0.64969563
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Log P
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0.90742093
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Molar Refractivity
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96.6389 cm3
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Polarizability
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32.78356 Å3
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Polar Surface Area
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67.07 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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-0.19
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LOG S
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-0.24
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Polar Surface Area
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67.07 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent