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3-(3-methoxybenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine
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ChemBase ID:
460285
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Molecular Formular:
C20H27N3O2
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Molecular Mass:
341.44728
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Monoisotopic Mass:
341.21032712
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SMILES and InChIs
SMILES:
n1(ncc(c1)CN1CC(C(=O)c2cc(OC)ccc2)CCC1)C(C)C
Canonical SMILES:
COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1)C(C)C
InChI:
InChI=1S/C20H27N3O2/c1-15(2)23-13-16(11-21-23)12-22-9-5-7-18(14-22)20(24)17-6-4-8-19(10-17)25-3/h4,6,8,10-11,13,15,18H,5,7,9,12,14H2,1-3H3
InChIKey:
RXYBJHRVMSZWJT-UHFFFAOYSA-N
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Cite this record
CBID:460285 http://www.chembase.cn/molecule-460285.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-methoxybenzoyl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine
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IUPAC Traditional name
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1-[(1-isopropylpyrazol-4-yl)methyl]-3-(3-methoxybenzoyl)piperidine
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Synonyms
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{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-methoxyphenyl)methanone
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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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16.349634
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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0.9723774
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LogD (pH = 7.4)
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2.6002197
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Log P
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2.9414716
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Molar Refractivity
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111.1797 cm3
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Polarizability
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38.428783 Å3
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Polar Surface Area
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47.36 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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5
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H Donor
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0
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Log P
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3.31
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LOG S
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-2.96
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Polar Surface Area
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47.36 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