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3-(1-methyl-1H-imidazole-2-carbonyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

ChemBase ID: 410253
Molecular Formular: C19H20N6O2
Molecular Mass: 364.4011
Monoisotopic Mass: 364.16477391
SMILES and InChIs

SMILES:
c1(C(=O)C2CN(C(=O)c3c(c4nc[nH]n4)cccc3)CCC2)n(ccn1)C
Canonical SMILES:
O=C(c1ccccc1c1nc[nH]n1)N1CCCC(C1)C(=O)c1nccn1C
InChI:
InChI=1S/C19H20N6O2/c1-24-10-8-20-18(24)16(26)13-5-4-9-25(11-13)19(27)15-7-3-2-6-14(15)17-21-12-22-23-17/h2-3,6-8,10,12-13H,4-5,9,11H2,1H3,(H,21,22,23)
InChIKey:
OCRZYHWSKBINSU-UHFFFAOYSA-N

Cite this record

CBID:410253 http://www.chembase.cn/molecule-410253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-methyl-1H-imidazole-2-carbonyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
IUPAC Traditional name
3-(1-methylimidazole-2-carbonyl)-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine
Synonyms
(1-methyl-1H-imidazol-2-yl){1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-3-piperidinyl}methanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.823777  H Acceptors
H Donor LogD (pH = 5.5) 1.5045772 
LogD (pH = 7.4) 1.5053601  Log P 1.521338 
Molar Refractivity 112.5761 cm3 Polarizability 37.937176 Å3
Polar Surface Area 96.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.64  LOG S -2.62 
Polar Surface Area 96.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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