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4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 370347
Molecular Formular: C26H30N4O3
Molecular Mass: 446.5414
Monoisotopic Mass: 446.23179084
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCCCCC2)CCC1)Cc1cnccc1
Canonical SMILES:
O=C(N1CCCCCC1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1
InChI:
InChI=1S/C26H30N4O3/c31-24(28-13-3-1-2-4-14-28)20-9-7-15-29(18-20)22-11-5-10-21-23(22)26(33)30(25(21)32)17-19-8-6-12-27-16-19/h5-6,8,10-12,16,20H,1-4,7,9,13-15,17-18H2
InChIKey:
YDDLPWWATRVQBQ-UHFFFAOYSA-N

Cite this record

CBID:370347 http://www.chembase.cn/molecule-370347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
4-[3-(azepane-1-carbonyl)piperidin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
Synonyms
4-[3-(1-azepanylcarbonyl)-1-piperidinyl]-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.6245098  LogD (pH = 7.4) 2.695304 
Log P 2.696306  Molar Refractivity 127.6823 cm3
Polarizability 47.66129 Å3 Polar Surface Area 73.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.75  LOG S -4.19 
Polar Surface Area 73.82 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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