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1-{[(cyclohexylmethyl)carbamoyl]methyl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid

ChemBase ID: 321349
Molecular Formular: C19H34N2O4
Molecular Mass: 354.48426
Monoisotopic Mass: 354.25185758
SMILES and InChIs

SMILES:
C1(C(=O)O)(CN(CC(=O)NCC2CCCCC2)CCC1)CCCOC
Canonical SMILES:
COCCCC1(CCCN(C1)CC(=O)NCC1CCCCC1)C(=O)O
InChI:
InChI=1S/C19H34N2O4/c1-25-12-6-10-19(18(23)24)9-5-11-21(15-19)14-17(22)20-13-16-7-3-2-4-8-16/h16H,2-15H2,1H3,(H,20,22)(H,23,24)
InChIKey:
NJQZXFIUZQQOBN-UHFFFAOYSA-N

Cite this record

CBID:321349 http://www.chembase.cn/molecule-321349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(cyclohexylmethyl)carbamoyl]methyl}-3-(3-methoxypropyl)piperidine-3-carboxylic acid
IUPAC Traditional name
1-[(cyclohexylmethylcarbamoyl)methyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
Synonyms
1-{2-[(cyclohexylmethyl)amino]-2-oxoethyl}-3-(3-methoxypropyl)-3-piperidinecarboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11136436 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 3.4447947  H Acceptors
H Donor LogD (pH = 5.5) -0.6403757 
LogD (pH = 7.4) -0.68604994  Log P -0.63965666 
Molar Refractivity 97.1474 cm3 Polarizability 38.22485 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.9  LOG S -4.26 
Polar Surface Area 78.87 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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