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1-(1-{6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
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ChemBase ID:
470569
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Molecular Formular:
C22H33N3O4
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Molecular Mass:
403.51512
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Monoisotopic Mass:
403.24710655
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SMILES and InChIs
SMILES:
N1(C(=O)c2cnc(N3CCC(CC3)(O)CO)cc2)CC(C(=O)CC(C)C)CCC1
Canonical SMILES:
OCC1(O)CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
InChI:
InChI=1S/C22H33N3O4/c1-16(2)12-19(27)18-4-3-9-25(14-18)21(28)17-5-6-20(23-13-17)24-10-7-22(29,15-26)8-11-24/h5-6,13,16,18,26,29H,3-4,7-12,14-15H2,1-2H3
InChIKey:
LYWIUKQSBZDNKY-UHFFFAOYSA-N
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Cite this record
CBID:470569 http://www.chembase.cn/molecule-470569.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(1-{6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
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IUPAC Traditional name
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1-(1-{6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
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Synonyms
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1-[1-({6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one
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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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13.8065605
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.21153
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LogD (pH = 7.4)
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1.2973402
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Log P
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1.2985607
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Molar Refractivity
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112.9767 cm3
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Polarizability
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42.750156 Å3
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Polar Surface Area
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93.97 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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2
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Log P
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0.22
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LOG S
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-3.64
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Polar Surface Area
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93.97 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