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N-hydroxy-2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}butanamide
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ChemBase ID:
340821
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Molecular Formular:
C20H27N5O2
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Molecular Mass:
369.46068
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Monoisotopic Mass:
369.21647513
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SMILES and InChIs
SMILES:
n1c(N2CCC(NC(C(=O)NO)CC)CC2)cc(nc1c1ccccc1)C
Canonical SMILES:
CCC(C(=O)NO)NC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1
InChI:
InChI=1S/C20H27N5O2/c1-3-17(20(26)24-27)22-16-9-11-25(12-10-16)18-13-14(2)21-19(23-18)15-7-5-4-6-8-15/h4-8,13,16-17,22,27H,3,9-12H2,1-2H3,(H,24,26)
InChIKey:
HCUYPEPTHCZRAD-UHFFFAOYSA-N
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Cite this record
CBID:340821 http://www.chembase.cn/molecule-340821.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-hydroxy-2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}butanamide
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IUPAC Traditional name
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N-hydroxy-2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}butanamide
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Synonyms
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N-hydroxy-2-{[1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-yl]amino}butanamide
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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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8.18745
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.99358976
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LogD (pH = 7.4)
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1.3902404
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Log P
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2.00916
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Molar Refractivity
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116.3127 cm3
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Polarizability
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40.91024 Å3
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Polar Surface Area
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90.38 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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3
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Log P
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1.37
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LOG S
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-3.06
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Polar Surface Area
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90.38 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