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6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1,2-dihydroisoquinolin-1-one
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ChemBase ID:
410065
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Molecular Formular:
C22H24N2O2
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Molecular Mass:
348.43816
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Monoisotopic Mass:
348.18377802
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SMILES and InChIs
SMILES:
c1(=O)c2c(cc(c3cc(cc(c3)CCC3NCCCC3)O)cc2)cc[nH]1
Canonical SMILES:
Oc1cc(CCC2CCCCN2)cc(c1)c1ccc2c(c1)cc[nH]c2=O
InChI:
InChI=1S/C22H24N2O2/c25-20-12-15(4-6-19-3-1-2-9-23-19)11-18(14-20)16-5-7-21-17(13-16)8-10-24-22(21)26/h5,7-8,10-14,19,23,25H,1-4,6,9H2,(H,24,26)
InChIKey:
PXWMOUMSRIRXBK-UHFFFAOYSA-N
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Cite this record
CBID:410065 http://www.chembase.cn/molecule-410065.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-1,2-dihydroisoquinolin-1-one
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IUPAC Traditional name
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6-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}-2H-isoquinolin-1-one
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Synonyms
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6-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]isoquinolin-1(2H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.732618
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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0.641843
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LogD (pH = 7.4)
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1.1886705
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Log P
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3.1113274
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Molar Refractivity
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104.9691 cm3
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Polarizability
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41.146713 Å3
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Polar Surface Area
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61.36 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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3
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Log P
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3.26
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LOG S
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-3.94
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Polar Surface Area
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65.12 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent