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N-[3-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]methanesulfonamide

ChemBase ID: 470517
Molecular Formular: C15H28N6O3S
Molecular Mass: 372.48622
Monoisotopic Mass: 372.19435979
SMILES and InChIs

SMILES:
n1(c(nnc1C1CCN(C(=O)CCNS(=O)(=O)C)CC1)CN(C)C)C
Canonical SMILES:
CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)CCNS(=O)(=O)C)C
InChI:
InChI=1S/C15H28N6O3S/c1-19(2)11-13-17-18-15(20(13)3)12-6-9-21(10-7-12)14(22)5-8-16-25(4,23)24/h12,16H,5-11H2,1-4H3
InChIKey:
RPPCHDVDIYJSOL-UHFFFAOYSA-N

Cite this record

CBID:470517 http://www.chembase.cn/molecule-470517.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]methanesulfonamide
IUPAC Traditional name
N-[3-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]methanesulfonamide
Synonyms
N-[3-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-3-oxopropyl]methanesulfonamide (non-preferred name)

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.218037  H Acceptors
H Donor LogD (pH = 5.5) -3.4429765 
LogD (pH = 7.4) -2.4554808  Log P -2.4040835 
Molar Refractivity 97.5375 cm3 Polarizability 37.526066 Å3
Polar Surface Area 100.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.23  LOG S -2.17 
Polar Surface Area 100.43 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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