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4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile

ChemBase ID: 340356
Molecular Formular: C23H32N4O
Molecular Mass: 380.52638
Monoisotopic Mass: 380.25761166
SMILES and InChIs

SMILES:
C(=O)(C1CN(C2CCN(CC2)Cc2ccc(C#N)cc2)CCC1)N1CCCC1
Canonical SMILES:
N#Cc1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
InChI:
InChI=1S/C23H32N4O/c24-16-19-5-7-20(8-6-19)17-25-14-9-22(10-15-25)27-13-3-4-21(18-27)23(28)26-11-1-2-12-26/h5-8,21-22H,1-4,9-15,17-18H2
InChIKey:
QBMCAAVQXDNPDM-UHFFFAOYSA-N

Cite this record

CBID:340356 http://www.chembase.cn/molecule-340356.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile
IUPAC Traditional name
4-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)benzonitrile
Synonyms
4-{[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]methyl}benzonitrile

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13861544 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)
H Acceptors H Donor
LogD (pH = 5.5) -2.618896  LogD (pH = 7.4) -0.6376127 
Log P 2.0727699  Molar Refractivity 113.1579 cm3
Polarizability 43.702206 Å3 Polar Surface Area 50.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.27  LOG S -4.18 
Polar Surface Area 50.58 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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