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3-(1H-imidazol-1-ylmethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
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ChemBase ID:
323679
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Molecular Formular:
C18H20N6O
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Molecular Mass:
336.391
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Monoisotopic Mass:
336.16985929
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SMILES and InChIs
SMILES:
C(=O)(N1CC(Cn2cncc2)CCC1)c1c(c2nc[nH]n2)cccc1
Canonical SMILES:
O=C(c1ccccc1c1n[nH]cn1)N1CCCC(C1)Cn1cncc1
InChI:
InChI=1S/C18H20N6O/c25-18(16-6-2-1-5-15(16)17-20-12-21-22-17)24-8-3-4-14(11-24)10-23-9-7-19-13-23/h1-2,5-7,9,12-14H,3-4,8,10-11H2,(H,20,21,22)
InChIKey:
HMEQATWTLIQQJC-UHFFFAOYSA-N
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Cite this record
CBID:323679 http://www.chembase.cn/molecule-323679.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(1H-imidazol-1-ylmethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
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IUPAC Traditional name
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3-(imidazol-1-ylmethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
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Synonyms
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3-(1H-imidazol-1-ylmethyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
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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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8.827794
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.9128529
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LogD (pH = 7.4)
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1.4718163
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Log P
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1.5633148
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Molar Refractivity
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107.2941 cm3
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Polarizability
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36.09595 Å3
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Polar Surface Area
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79.7 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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-0.33
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LOG S
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-2.68
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Polar Surface Area
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79.7 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent