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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

ChemBase ID: 450075
Molecular Formular: C20H29N5O2
Molecular Mass: 371.47656
Monoisotopic Mass: 371.23212519
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

Cite this record

CBID:450075 http://www.chembase.cn/molecule-450075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]dimethylamine
IUPAC Traditional name
[(1-{[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methyl]dimethylamine
Synonyms
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30669403 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.3704772  LogD (pH = 7.4) 0.64464676 
Log P 1.809668  Molar Refractivity 117.0792 cm3
Polarizability 40.814987 Å3 Polar Surface Area 55.65 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.69  LOG S -2.35 
Polar Surface Area 55.65 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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