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2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
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ChemBase ID:
320064
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Molecular Formular:
C27H35N5O3
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Molecular Mass:
477.5985
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Monoisotopic Mass:
477.27399001
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SMILES and InChIs
SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2CCC(CC2)C)CCC1)CCn1nc(cc1C)C
Canonical SMILES:
CC1CCN(CC1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
InChI:
InChI=1S/C27H35N5O3/c1-18-9-12-29(13-10-18)25(33)21-6-5-11-30(17-21)23-8-4-7-22-24(23)27(35)31(26(22)34)14-15-32-20(3)16-19(2)28-32/h4,7-8,16,18,21H,5-6,9-15,17H2,1-3H3
InChIKey:
QWYHKUMNIGMIJT-UHFFFAOYSA-N
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Cite this record
CBID:320064 http://www.chembase.cn/molecule-320064.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
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IUPAC Traditional name
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2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
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Synonyms
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2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{3-[(4-methyl-1-piperidinyl)carbonyl]-1-piperidinyl}-1H-isoindole-1,3(2H)-dione
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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2.589451
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LogD (pH = 7.4)
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2.59243
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Log P
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2.5924683
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Molar Refractivity
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147.9078 cm3
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Polarizability
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50.74769 Å3
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Polar Surface Area
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78.75 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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0
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Log P
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3.9
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LOG S
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-6.15
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Polar Surface Area
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78.75 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent