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1-[(5-methylthiophen-2-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

ChemBase ID: 370129
Molecular Formular: C15H19N3O2S
Molecular Mass: 305.39526
Monoisotopic Mass: 305.11979786
SMILES and InChIs

SMILES:
C1(n2nccc2)(C(=O)O)CCN(Cc2sc(cc2)C)CC1
Canonical SMILES:
Cc1ccc(s1)CN1CCC(CC1)(C(=O)O)n1cccn1
InChI:
InChI=1S/C15H19N3O2S/c1-12-3-4-13(21-12)11-17-9-5-15(6-10-17,14(19)20)18-8-2-7-16-18/h2-4,7-8H,5-6,9-11H2,1H3,(H,19,20)
InChIKey:
QTPZXRJPDUSRGZ-UHFFFAOYSA-N

Cite this record

CBID:370129 http://www.chembase.cn/molecule-370129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(5-methylthiophen-2-yl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-[(5-methylthiophen-2-yl)methyl]-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
Synonyms
1-[(5-methyl-2-thienyl)methyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

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 3.7654605  H Acceptors
H Donor LogD (pH = 5.5) -0.31884602 
LogD (pH = 7.4) -0.31833896  Log P -0.3145169 
Molar Refractivity 93.0957 cm3 Polarizability 31.371227 Å3
Polar Surface Area 58.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.04  LOG S -5.24 
Polar Surface Area 58.36 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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