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N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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ChemBase ID:
321657
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Molecular Formular:
C19H28N2O3
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Molecular Mass:
332.43722
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Monoisotopic Mass:
332.20999277
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SMILES and InChIs
SMILES:
C(=O)(c1cc2c(OCCO2)cc1)NCC1CCN(CC(C)C)CC1
Canonical SMILES:
CC(CN1CCC(CC1)CNC(=O)c1ccc2c(c1)OCCO2)C
InChI:
InChI=1S/C19H28N2O3/c1-14(2)13-21-7-5-15(6-8-21)12-20-19(22)16-3-4-17-18(11-16)24-10-9-23-17/h3-4,11,14-15H,5-10,12-13H2,1-2H3,(H,20,22)
InChIKey:
CVQLRHINGBTEBE-UHFFFAOYSA-N
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Cite this record
CBID:321657 http://www.chembase.cn/molecule-321657.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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IUPAC Traditional name
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N-{[1-(2-methylpropyl)piperidin-4-yl]methyl}-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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Synonyms
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N-[(1-isobutylpiperidin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
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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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14.696974
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.1639708
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LogD (pH = 7.4)
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-0.22435492
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Log P
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2.2924047
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Molar Refractivity
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95.0038 cm3
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Polarizability
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36.68066 Å3
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Polar Surface Area
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50.8 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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4
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H Donor
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1
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Log P
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2.78
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LOG S
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-4.0
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Polar Surface Area
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50.8 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