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4-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one

ChemBase ID: 370942
Molecular Formular: C21H27ClN2O3
Molecular Mass: 390.90368
Monoisotopic Mass: 390.17102041
SMILES and InChIs

SMILES:
C1(C(=O)N2CCC(Cc3c(Cl)cccc3)(CC2)CO)CN(C(=O)C1)CC=C
Canonical SMILES:
C=CCN1CC(CC1=O)C(=O)N1CCC(CC1)(CO)Cc1ccccc1Cl
InChI:
InChI=1S/C21H27ClN2O3/c1-2-9-24-14-17(12-19(24)26)20(27)23-10-7-21(15-25,8-11-23)13-16-5-3-4-6-18(16)22/h2-6,17,25H,1,7-15H2
InChIKey:
GXLKSOKWWFZPNC-UHFFFAOYSA-N

Cite this record

CBID:370942 http://www.chembase.cn/molecule-370942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
IUPAC Traditional name
4-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
Synonyms
1-allyl-4-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

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 15.094844  H Acceptors
H Donor LogD (pH = 5.5) 1.7334563 
LogD (pH = 7.4) 1.7334566  Log P 1.7334566 
Molar Refractivity 106.46 cm3 Polarizability 41.094 Å3
Polar Surface Area 60.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.01  LOG S -2.22 
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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