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4-benzyl-3-[1-(2-methyloxolane-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 370858
Molecular Formular: C20H26N4O3
Molecular Mass: 370.44544
Monoisotopic Mass: 370.20049071
SMILES and InChIs

SMILES:
n1(c(n[nH]c1=O)C1CCN(C(=O)C2(OCCC2)C)CC1)Cc1ccccc1
Canonical SMILES:
O=C(C1(C)CCCO1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
InChI:
InChI=1S/C20H26N4O3/c1-20(10-5-13-27-20)18(25)23-11-8-16(9-12-23)17-21-22-19(26)24(17)14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,26)
InChIKey:
OHAAYDKADQRQCH-UHFFFAOYSA-N

Cite this record

CBID:370858 http://www.chembase.cn/molecule-370858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzyl-3-[1-(2-methyloxolane-2-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
4-benzyl-5-[1-(2-methyloxolane-2-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
Synonyms
4-benzyl-5-{1-[(2-methyltetrahydrofuran-2-yl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 10.499121  H Acceptors
H Donor LogD (pH = 5.5) 1.978205 
LogD (pH = 7.4) 1.9778895  Log P 1.978209 
Molar Refractivity 101.1254 cm3 Polarizability 38.917953 Å3
Polar Surface Area 74.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.22  LOG S -3.4 
Polar Surface Area 80.22 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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