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N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
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ChemBase ID:
450136
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Molecular Formular:
C21H28N4O3
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Molecular Mass:
384.47202
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Monoisotopic Mass:
384.21614078
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SMILES and InChIs
SMILES:
c1(nc[nH]c1C)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
Canonical SMILES:
O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1nc[nH]c1C
InChI:
InChI=1S/C21H28N4O3/c1-15-18(23-14-22-15)13-25-8-6-16(7-9-25)2-5-21(26)24-17-3-4-19-20(12-17)28-11-10-27-19/h3-4,12,14,16H,2,5-11,13H2,1H3,(H,22,23)(H,24,26)
InChIKey:
KHLHYOWPHAMCBP-UHFFFAOYSA-N
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Cite this record
CBID:450136 http://www.chembase.cn/molecule-450136.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
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IUPAC Traditional name
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N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
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Synonyms
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N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}propanamide
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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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13.278709
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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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-0.54371226
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LogD (pH = 7.4)
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0.8770053
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Log P
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1.730921
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Molar Refractivity
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108.9757 cm3
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Polarizability
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41.38159 Å3
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Polar Surface Area
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79.48 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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1.67
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LOG S
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-3.43
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Polar Surface Area
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79.48 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