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3-(cyclopropylmethyl)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-3-carboxylic acid

ChemBase ID: 470686
Molecular Formular: C18H26N2O4
Molecular Mass: 334.41004
Monoisotopic Mass: 334.18925732
SMILES and InChIs

SMILES:
C1(C(=O)O)(CN(C(=O)CCc2c(onc2C)C)CCC1)CC1CC1
Canonical SMILES:
O=C(N1CCCC(C1)(CC1CC1)C(=O)O)CCc1c(C)noc1C
InChI:
InChI=1S/C18H26N2O4/c1-12-15(13(2)24-19-12)6-7-16(21)20-9-3-8-18(11-20,17(22)23)10-14-4-5-14/h14H,3-11H2,1-2H3,(H,22,23)
InChIKey:
JZUYLOCLETWVCU-UHFFFAOYSA-N

Cite this record

CBID:470686 http://www.chembase.cn/molecule-470686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(cyclopropylmethyl)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-3-carboxylic acid
IUPAC Traditional name
3-(cyclopropylmethyl)-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]piperidine-3-carboxylic acid
Synonyms
3-(cyclopropylmethyl)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]piperidine-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33998534 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 4.3323727  H Acceptors
H Donor LogD (pH = 5.5) 0.6931374 
LogD (pH = 7.4) -1.0513703  Log P 1.8889121 
Molar Refractivity 89.4427 cm3 Polarizability 34.101505 Å3
Polar Surface Area 83.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.21  LOG S -3.53 
Polar Surface Area 83.64 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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