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3-methyl-N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide

ChemBase ID: 341328
Molecular Formular: C23H29N5O
Molecular Mass: 391.50926
Monoisotopic Mass: 391.23721057
SMILES and InChIs

SMILES:
c1(n(ncc1)C1CCN(Cc2c3ncccc3ccc2)CC1)NC(=O)CC(C)C
Canonical SMILES:
CC(CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc2c1nccc2)C
InChI:
InChI=1S/C23H29N5O/c1-17(2)15-22(29)26-21-8-12-25-28(21)20-9-13-27(14-10-20)16-19-6-3-5-18-7-4-11-24-23(18)19/h3-8,11-12,17,20H,9-10,13-16H2,1-2H3,(H,26,29)
InChIKey:
ODKKBNCYCRUARZ-UHFFFAOYSA-N

Cite this record

CBID:341328 http://www.chembase.cn/molecule-341328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-N-{1-[1-(quinolin-8-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}butanamide
IUPAC Traditional name
3-methyl-N-{2-[1-(quinolin-8-ylmethyl)piperidin-4-yl]pyrazol-3-yl}butanamide
Synonyms
3-methyl-N-{1-[1-(8-quinolinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}butanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14005005 external link Add to cart
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 13.519827  H Acceptors
H Donor LogD (pH = 5.5) -0.054824635 
LogD (pH = 7.4) 1.5990788  Log P 3.0691648 
Molar Refractivity 126.8392 cm3 Polarizability 45.538036 Å3
Polar Surface Area 63.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.87  LOG S -5.44 
Polar Surface Area 63.05 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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