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[(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
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ChemBase ID:
450075
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Molecular Formular:
C20H29N5O2
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Molecular Mass:
371.47656
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Monoisotopic Mass:
371.23212519
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SMILES and InChIs
SMILES:
n1nc(cn1CC1CN(Cc2cc3c(OCCO3)cc2)CCC1)CN(C)C
Canonical SMILES:
CN(Cc1nnn(c1)CC1CCCN(C1)Cc1ccc2c(c1)OCCO2)C
InChI:
InChI=1S/C20H29N5O2/c1-23(2)14-18-15-25(22-21-18)13-17-4-3-7-24(12-17)11-16-5-6-19-20(10-16)27-9-8-26-19/h5-6,10,15,17H,3-4,7-9,11-14H2,1-2H3
InChIKey:
JXOJWXGOBXENGH-UHFFFAOYSA-N
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Cite this record
CBID:450075 http://www.chembase.cn/molecule-450075.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
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IUPAC Traditional name
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[(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]dimethylamine
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Synonyms
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1-(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)-N,N-dimethylmethanamine
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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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0
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LogD (pH = 5.5)
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-2.3704772
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LogD (pH = 7.4)
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0.64464676
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Log P
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1.809668
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Molar Refractivity
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117.0792 cm3
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Polarizability
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40.814987 Å3
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Polar Surface Area
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55.65 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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6
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H Donor
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0
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Log P
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1.69
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LOG S
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-2.35
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Polar Surface Area
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55.65 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent