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3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
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ChemBase ID:
322712
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Molecular Formular:
C23H34N4O2
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Molecular Mass:
398.54166
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Monoisotopic Mass:
398.26817635
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SMILES and InChIs
SMILES:
C(=O)(N(Cc1n[nH]c(c1)C)C)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
Canonical SMILES:
CN(C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)Cc1n[nH]c(c1)C
InChI:
InChI=1S/C23H34N4O2/c1-17-13-19(25-24-17)15-26(5)22(28)18-7-6-8-21(14-18)29-20-9-11-27(12-10-20)16-23(2,3)4/h6-8,13-14,20H,9-12,15-16H2,1-5H3,(H,24,25)
InChIKey:
UTNBWEBCSFYQKB-UHFFFAOYSA-N
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Cite this record
CBID:322712 http://www.chembase.cn/molecule-322712.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
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IUPAC Traditional name
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3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
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Synonyms
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3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
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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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14.482864
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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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LogD (pH = 5.5)
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-0.22977656
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LogD (pH = 7.4)
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1.2396557
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Log P
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3.0723674
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Molar Refractivity
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117.9139 cm3
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Polarizability
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44.894135 Å3
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Polar Surface Area
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61.46 Å2
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Rotatable Bonds
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7
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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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3.13
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LOG S
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-4.8
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Polar Surface Area
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61.46 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent