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2-(4-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile
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ChemBase ID:
410263
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Molecular Formular:
C23H29N5
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Molecular Mass:
375.50986
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Monoisotopic Mass:
375.24229595
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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
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Cite this record
CBID:410263 http://www.chembase.cn/molecule-410263.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-{[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile
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IUPAC Traditional name
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2-(4-{[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]amino}piperidin-1-yl)pyridine-4-carbonitrile
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Synonyms
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2-(4-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]amino}piperidin-1-yl)isonicotinonitrile
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
LOG S
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-3.71
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Polar Surface Area
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55.19 Å2
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Rotatable Bonds
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5
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H Acceptors
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4
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H Donor
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1
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Log P
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2.95
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Molar Refractivity
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114.8813 cm3
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Polarizability
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43.79055 Å3
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Polar Surface Area
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55.19 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.9064974
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LogD (pH = 7.4)
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0.54282945
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Log P
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3.1575103
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent