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N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide

ChemBase ID: 320480
Molecular Formular: C19H28N6O2
Molecular Mass: 372.46462
Monoisotopic Mass: 372.22737417
SMILES and InChIs

SMILES:
n1nc2c(n1CCCNC(=O)C1CN(C(=O)CC1)CCN(C)C)cccc2
Canonical SMILES:
CN(CCN1CC(CCC1=O)C(=O)NCCCn1nnc2c1cccc2)C
InChI:
InChI=1S/C19H28N6O2/c1-23(2)12-13-24-14-15(8-9-18(24)26)19(27)20-10-5-11-25-17-7-4-3-6-16(17)21-22-25/h3-4,6-7,15H,5,8-14H2,1-2H3,(H,20,27)
InChIKey:
QWKVEIGFHRVASD-UHFFFAOYSA-N

Cite this record

CBID:320480 http://www.chembase.cn/molecule-320480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
IUPAC Traditional name
N-[3-(1,2,3-benzotriazol-1-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
Synonyms
N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxo-3-piperidinecarboxamide

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 15.735722  H Acceptors
H Donor LogD (pH = 5.5) -2.6386216 
LogD (pH = 7.4) -0.8833034  Log P 0.21605842 
Molar Refractivity 114.75 cm3 Polarizability 40.923965 Å3
Polar Surface Area 83.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.19  LOG S -1.75 
Polar Surface Area 83.36 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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