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1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide

ChemBase ID: 340803
Molecular Formular: C31H28N4O3
Molecular Mass: 504.57902
Monoisotopic Mass: 504.21614078
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)NCc2c3c(ccc2)cccc3)CCC1)Cc1cnccc1
Canonical SMILES:
O=C(C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1cccnc1)NCc1cccc2c1cccc2
InChI:
InChI=1S/C31H28N4O3/c36-29(33-18-23-10-3-9-22-8-1-2-12-25(22)23)24-11-6-16-34(20-24)27-14-4-13-26-28(27)31(38)35(30(26)37)19-21-7-5-15-32-17-21/h1-5,7-10,12-15,17,24H,6,11,16,18-20H2,(H,33,36)
InChIKey:
BDOMYBJVHBSISZ-UHFFFAOYSA-N

Cite this record

CBID:340803 http://www.chembase.cn/molecule-340803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1,3-dioxo-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
IUPAC Traditional name
1-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-4-yl]-N-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
Synonyms
1-[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-4-yl]-N-(1-naphthylmethyl)-3-piperidinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13930399 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 15.242458  H Acceptors
H Donor LogD (pH = 5.5) 3.81985 
LogD (pH = 7.4) 3.890643  Log P 3.8916452 
Molar Refractivity 147.1054 cm3 Polarizability 56.26891 Å3
Polar Surface Area 82.61 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.03  LOG S -6.65 
Polar Surface Area 82.61 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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