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2-chloro-4-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
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ChemBase ID:
341153
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Molecular Formular:
C19H26ClN3O
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Molecular Mass:
347.88224
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Monoisotopic Mass:
347.17644015
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SMILES and InChIs
SMILES:
c1(c(C2CN(Cc3cc(c(cc3)O)Cl)CCC2)[nH]nc1)CC(C)C
Canonical SMILES:
CC(Cc1cn[nH]c1C1CCCN(C1)Cc1ccc(c(c1)Cl)O)C
InChI:
InChI=1S/C19H26ClN3O/c1-13(2)8-16-10-21-22-19(16)15-4-3-7-23(12-15)11-14-5-6-18(24)17(20)9-14/h5-6,9-10,13,15,24H,3-4,7-8,11-12H2,1-2H3,(H,21,22)
InChIKey:
LTSFYNVHZVHYLM-UHFFFAOYSA-N
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Cite this record
CBID:341153 http://www.chembase.cn/molecule-341153.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-chloro-4-({3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)phenol
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IUPAC Traditional name
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2-chloro-4-({3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)phenol
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Synonyms
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2-chloro-4-{[3-(4-isobutyl-1H-pyrazol-5-yl)-1-piperidinyl]methyl}phenol
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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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7.711365
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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1.7494254
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LogD (pH = 7.4)
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3.4079974
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Log P
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3.630547
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Molar Refractivity
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100.5069 cm3
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Polarizability
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38.26744 Å3
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Polar Surface Area
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52.15 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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3
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H Donor
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2
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Log P
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4.28
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LOG S
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-4.2
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Polar Surface Area
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52.15 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