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1-[(4-chlorophenyl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
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ChemBase ID:
323785
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Molecular Formular:
C19H23ClN4O2
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Molecular Mass:
374.86452
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Monoisotopic Mass:
374.15095368
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SMILES and InChIs
SMILES:
N1(C(=O)CCC(C(=O)NCc2cn(nc2)CC)C1)Cc1ccc(Cl)cc1
Canonical SMILES:
CCn1ncc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C19H23ClN4O2/c1-2-24-12-15(10-22-24)9-21-19(26)16-5-8-18(25)23(13-16)11-14-3-6-17(20)7-4-14/h3-4,6-7,10,12,16H,2,5,8-9,11,13H2,1H3,(H,21,26)
InChIKey:
GPYBJMJUNMUTLU-UHFFFAOYSA-N
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Cite this record
CBID:323785 http://www.chembase.cn/molecule-323785.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(4-chlorophenyl)methyl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
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IUPAC Traditional name
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1-[(4-chlorophenyl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
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Synonyms
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1-(4-chlorobenzyl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide
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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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14.651705
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.7216042
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LogD (pH = 7.4)
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1.7216789
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Log P
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1.7216798
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Molar Refractivity
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112.2424 cm3
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Polarizability
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38.639587 Å3
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Polar Surface Area
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67.23 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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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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1.79
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LOG S
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-4.18
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Polar Surface Area
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67.23 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