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2-(4-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile

ChemBase ID: 410263
Molecular Formular: C23H29N5
Molecular Mass: 375.50986
Monoisotopic Mass: 375.24229595
SMILES and InChIs

SMILES:
N1(c2nccc(C#N)c2)CCC(NC(CN2Cc3c(CC2)cccc3)C)CC1
Canonical SMILES:
N#Cc1ccnc(c1)N1CCC(CC1)NC(CN1CCc2c(C1)cccc2)C
InChI:
InChI=1S/C23H29N5/c1-18(16-27-11-7-20-4-2-3-5-21(20)17-27)26-22-8-12-28(13-9-22)23-14-19(15-24)6-10-25-23/h2-6,10,14,18,22,26H,7-9,11-13,16-17H2,1H3
InChIKey:
KLSWRONYGOVNII-UHFFFAOYSA-N

Cite this record

CBID:410263 http://www.chembase.cn/molecule-410263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile
IUPAC Traditional name
2-(4-{[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile
Synonyms
2-(4-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]amino}piperidin-1-yl)isonicotinonitrile

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
LOG S -3.71  Polar Surface Area 55.19 Å2
Rotatable Bonds H Acceptors
H Donor Log P 2.95 
Molar Refractivity 114.8813 cm3 Polarizability 43.79055 Å3
Polar Surface Area 55.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) -0.9064974 
LogD (pH = 7.4) 0.54282945  Log P 3.1575103 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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