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1-(1,3-benzoxazol-2-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine
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ChemBase ID:
350061
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Molecular Formular:
C19H25N5O
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Molecular Mass:
339.4347
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Monoisotopic Mass:
339.20591045
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SMILES and InChIs
SMILES:
c1(nc2c(o1)cccc2)N1CCC(CC1)N(CCCn1nccc1)C
Canonical SMILES:
CN(C1CCN(CC1)c1nc2c(o1)cccc2)CCCn1cccn1
InChI:
InChI=1S/C19H25N5O/c1-22(11-5-13-24-12-4-10-20-24)16-8-14-23(15-9-16)19-21-17-6-2-3-7-18(17)25-19/h2-4,6-7,10,12,16H,5,8-9,11,13-15H2,1H3
InChIKey:
FAWLPWHWJSQDME-UHFFFAOYSA-N
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Cite this record
CBID:350061 http://www.chembase.cn/molecule-350061.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(1,3-benzoxazol-2-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine
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IUPAC Traditional name
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1-(1,3-benzoxazol-2-yl)-N-methyl-N-[3-(pyrazol-1-yl)propyl]piperidin-4-amine
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Synonyms
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1-(1,3-benzoxazol-2-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]piperidin-4-amine
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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)
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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-1.0472687
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LogD (pH = 7.4)
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-0.30602884
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Log P
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2.4285061
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Molar Refractivity
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109.9339 cm3
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Polarizability
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38.658264 Å3
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Polar Surface Area
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50.33 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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4
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H Donor
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0
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Log P
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2.91
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LOG S
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-3.15
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Polar Surface Area
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50.33 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