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2-(2,4-dimethylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid

ChemBase ID: 341710
Molecular Formular: C20H28N2O3
Molecular Mass: 344.44792
Monoisotopic Mass: 344.20999277
SMILES and InChIs

SMILES:
C(=O)(N1CCCC1)C1CCN(C(c2c(cc(cc2)C)C)C(=O)O)CC1
Canonical SMILES:
OC(=O)C(c1ccc(cc1C)C)N1CCC(CC1)C(=O)N1CCCC1
InChI:
InChI=1S/C20H28N2O3/c1-14-5-6-17(15(2)13-14)18(20(24)25)21-11-7-16(8-12-21)19(23)22-9-3-4-10-22/h5-6,13,16,18H,3-4,7-12H2,1-2H3,(H,24,25)
InChIKey:
QVISYNWOVDJZPR-UHFFFAOYSA-N

Cite this record

CBID:341710 http://www.chembase.cn/molecule-341710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,4-dimethylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
IUPAC Traditional name
(2,4-dimethylphenyl)[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetic acid
Synonyms
(2,4-dimethylphenyl)[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]acetic 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)
Acid pKa 1.5663612  H Acceptors
H Donor LogD (pH = 5.5) 0.020609507 
LogD (pH = 7.4) 0.018690608  Log P 0.02058407 
Molar Refractivity 98.0515 cm3 Polarizability 37.74111 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.96  LOG S -6.31 
Polar Surface Area 60.85 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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