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1-(3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one

ChemBase ID: 321142
Molecular Formular: C24H30N4O2
Molecular Mass: 406.5206
Monoisotopic Mass: 406.23687622
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(N3C(=O)CCC3)ccc2)CC(N(Cc2ccncc2)CC)CCC1
Canonical SMILES:
CCN(C1CCCN(C1)C(=O)c1cccc(c1)N1CCCC1=O)Cc1ccncc1
InChI:
InChI=1S/C24H30N4O2/c1-2-26(17-19-10-12-25-13-11-19)22-8-4-14-27(18-22)24(30)20-6-3-7-21(16-20)28-15-5-9-23(28)29/h3,6-7,10-13,16,22H,2,4-5,8-9,14-15,17-18H2,1H3
InChIKey:
YVOQEIXVSBJTHA-UHFFFAOYSA-N

Cite this record

CBID:321142 http://www.chembase.cn/molecule-321142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
IUPAC Traditional name
1-(3-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
Synonyms
1-[3-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}carbonyl)phenyl]-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)
H Acceptors H Donor
LogD (pH = 5.5) -0.9395265  LogD (pH = 7.4) 0.8101927 
Log P 1.9478353  Molar Refractivity 118.2386 cm3
Polarizability 45.213898 Å3 Polar Surface Area 56.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.8  LOG S -2.15 
Polar Surface Area 56.75 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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