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1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
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ChemBase ID:
605511
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Molecular Formular:
C21H27N3O4S
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Molecular Mass:
417.52178
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Monoisotopic Mass:
417.17222736
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1CC(N(CCc2ncccc2)C)CCC1)c1cc2c(OCCO2)cc1
Canonical SMILES:
CN(C1CCCN(C1)S(=O)(=O)c1ccc2c(c1)OCCO2)CCc1ccccn1
InChI:
InChI=1S/C21H27N3O4S/c1-23(12-9-17-5-2-3-10-22-17)18-6-4-11-24(16-18)29(25,26)19-7-8-20-21(15-19)28-14-13-27-20/h2-3,5,7-8,10,15,18H,4,6,9,11-14,16H2,1H3
InChIKey:
XUKPULOGXDWDBI-UHFFFAOYSA-N
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Cite this record
CBID:605511 http://www.chembase.cn/molecule-605511.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
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IUPAC name
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1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
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IUPAC Traditional name
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1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
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Synonyms
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1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-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)
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H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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-0.40577427
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LogD (pH = 7.4)
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1.3251776
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Log P
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1.8492556
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Molar Refractivity
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110.8299 cm3
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Polarizability
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44.072487 Å3
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Polar Surface Area
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71.97 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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7
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H Donor
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0
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Log P
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2.99
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LOG S
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-2.08
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Polar Surface Area
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71.97 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