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3-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

ChemBase ID: 320508
Molecular Formular: C14H24N4O2
Molecular Mass: 280.36596
Monoisotopic Mass: 280.18992603
SMILES and InChIs

SMILES:
c1(cn(nc1)CCC(=O)O)CN1CC(N(C)C)CCC1
Canonical SMILES:
OC(=O)CCn1ncc(c1)CN1CCCC(C1)N(C)C
InChI:
InChI=1S/C14H24N4O2/c1-16(2)13-4-3-6-17(11-13)9-12-8-15-18(10-12)7-5-14(19)20/h8,10,13H,3-7,9,11H2,1-2H3,(H,19,20)
InChIKey:
UIZJDKATSWAORO-UHFFFAOYSA-N

Cite this record

CBID:320508 http://www.chembase.cn/molecule-320508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
IUPAC Traditional name
3-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
Synonyms
3-(4-{[3-(dimethylamino)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

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)
LogD (pH = 7.4) -2.192803  Log P -2.1938322 
Molar Refractivity 89.5184 cm3 Polarizability 30.233734 Å3
Polar Surface Area 61.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.591174 
H Acceptors H Donor
LogD (pH = 5.5) -2.3016384 
Log P -0.23  LOG S -3.12 
Polar Surface Area 61.6 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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