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1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
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ChemBase ID:
450086
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Molecular Formular:
C20H24N4O3
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Molecular Mass:
368.42956
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Monoisotopic Mass:
368.18484065
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SMILES and InChIs
SMILES:
N1(C(=O)CCc2nccnc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCc1cnccn1
InChI:
InChI=1S/C20H24N4O3/c25-20(6-4-16-13-21-7-8-22-16)24-9-1-2-17(14-24)23-15-3-5-18-19(12-15)27-11-10-26-18/h3,5,7-8,12-13,17,23H,1-2,4,6,9-11,14H2
InChIKey:
HVIBHXQCZDFPKG-UHFFFAOYSA-N
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Cite this record
CBID:450086 http://www.chembase.cn/molecule-450086.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(pyrazin-2-yl)propan-1-one
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IUPAC Traditional name
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1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(pyrazin-2-yl)propan-1-one
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Synonyms
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N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(2-pyrazinyl)propanoyl]-3-piperidinamine
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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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6
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H Donor
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1
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LogD (pH = 5.5)
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0.21554062
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LogD (pH = 7.4)
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0.3850835
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Log P
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0.38773945
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Molar Refractivity
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101.296 cm3
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Polarizability
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38.80513 Å3
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Polar Surface Area
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76.58 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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1
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Log P
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1.06
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LOG S
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-3.69
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Polar Surface Area
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76.58 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