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4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate
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ChemBase ID:
177556
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Molecular Formular:
C23H27FN4O3
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Molecular Mass:
426.4838832
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Monoisotopic Mass:
426.20671896
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SMILES and InChIs
SMILES:
C1CCn2c(C1)nc(c(c2=O)CC[N+]1(CCC(CC1)c1noc2c1ccc(c2)F)[O-])C
Canonical SMILES:
Fc1ccc2c(c1)onc2C1CC[N+](CC1)([O-])CCc1c(C)nc2n(c1=O)CCCC2
InChI:
InChI=1S/C23H27FN4O3/c1-15-18(23(29)27-10-3-2-4-21(27)25-15)9-13-28(30)11-7-16(8-12-28)22-19-6-5-17(24)14-20(19)31-26-22/h5-6,14,16H,2-4,7-13H2,1H3
InChIKey:
CQQKMRDMDXQQRT-UHFFFAOYSA-N
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Cite this record
CBID:177556 http://www.chembase.cn/molecule-177556.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{2-methyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate
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IUPAC Traditional name
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4-(6-fluoro-1,2-benzoxazol-3-yl)-1-(2-{2-methyl-4-oxo-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-3-yl}ethyl)piperidin-1-ium-1-olate
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Synonyms
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3-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-oxido-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
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Risperidone N-Oxide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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1.5030006
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LogD (pH = 7.4)
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1.5032429
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Log P
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1.503246
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Molar Refractivity
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116.5941 cm3
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Polarizability
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44.146194 Å3
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Polar Surface Area
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85.58 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent