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N-(2-ethoxyphenyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
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ChemBase ID:
470163
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Molecular Formular:
C19H26N4O2
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Molecular Mass:
342.43534
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Monoisotopic Mass:
342.20557609
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SMILES and InChIs
SMILES:
C(=O)(N1C(CCn2nccc2)CCCC1)Nc1c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1NC(=O)N1CCCCC1CCn1cccn1
InChI:
InChI=1S/C19H26N4O2/c1-2-25-18-10-4-3-9-17(18)21-19(24)23-14-6-5-8-16(23)11-15-22-13-7-12-20-22/h3-4,7,9-10,12-13,16H,2,5-6,8,11,14-15H2,1H3,(H,21,24)
InChIKey:
DZMMIGAXONRVQN-UHFFFAOYSA-N
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Cite this record
CBID:470163 http://www.chembase.cn/molecule-470163.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-ethoxyphenyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
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IUPAC Traditional name
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N-(2-ethoxyphenyl)-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
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Synonyms
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N-(2-ethoxyphenyl)-2-[2-(1H-pyrazol-1-yl)ethyl]-1-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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11.86236
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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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2.723437
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LogD (pH = 7.4)
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2.7235575
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Log P
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2.7235734
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Molar Refractivity
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110.2729 cm3
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Polarizability
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37.427517 Å3
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Polar Surface Area
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59.39 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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3
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H Donor
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1
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Log P
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2.54
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LOG S
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-3.87
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent