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N-[(3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
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ChemBase ID:
410162
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Molecular Formular:
C19H24N4O2
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Molecular Mass:
340.41946
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Monoisotopic Mass:
340.18992603
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SMILES and InChIs
SMILES:
C(=O)(N[C@H]1[C@@H](CN(CC1)Cc1ncc(cc1)CC)O)c1ccncc1
Canonical SMILES:
CCc1ccc(nc1)CN1CC[C@H]([C@@H](C1)O)NC(=O)c1ccncc1
InChI:
InChI=1S/C19H24N4O2/c1-2-14-3-4-16(21-11-14)12-23-10-7-17(18(24)13-23)22-19(25)15-5-8-20-9-6-15/h3-6,8-9,11,17-18,24H,2,7,10,12-13H2,1H3,(H,22,25)/t17-,18-/m1/s1
InChIKey:
SXRQTQAQUMOFDN-QZTJIDSGSA-N
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Cite this record
CBID:410162 http://www.chembase.cn/molecule-410162.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
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IUPAC Traditional name
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N-[(3R,4R)-1-[(5-ethylpyridin-2-yl)methyl]-3-hydroxypiperidin-4-yl]pyridine-4-carboxamide
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Synonyms
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N-{(3R*,4R*)-1-[(5-ethylpyridin-2-yl)methyl]-3-hydroxypiperidin-4-yl}isonicotinamide
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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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13.924173
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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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LogD (pH = 5.5)
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-0.5400862
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LogD (pH = 7.4)
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0.62873363
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Log P
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0.7126638
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Molar Refractivity
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96.0001 cm3
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Polarizability
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37.02925 Å3
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Polar Surface Area
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78.35 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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5
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H Donor
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2
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Log P
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-0.27
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LOG S
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-1.46
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Polar Surface Area
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78.35 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent