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{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})(pyridin-4-ylmethyl)amine

ChemBase ID: 321733
Molecular Formular: C26H35N5O2
Molecular Mass: 449.5884
Monoisotopic Mass: 449.27907539
SMILES and InChIs

SMILES:
c1(n(c2ccc(cc2)OC)ccn1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
Canonical SMILES:
COCCN1CCC(CC1)CN(Cc1nccn1c1ccc(cc1)OC)Cc1ccncc1
InChI:
InChI=1S/C26H35N5O2/c1-32-18-17-29-14-9-23(10-15-29)20-30(19-22-7-11-27-12-8-22)21-26-28-13-16-31(26)24-3-5-25(33-2)6-4-24/h3-8,11-13,16,23H,9-10,14-15,17-21H2,1-2H3
InChIKey:
CTLBQCOYWHFYGW-UHFFFAOYSA-N

Cite this record

CBID:321733 http://www.chembase.cn/molecule-321733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl})(pyridin-4-ylmethyl)amine
IUPAC Traditional name
{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[1-(4-methoxyphenyl)imidazol-2-yl]methyl})(pyridin-4-ylmethyl)amine
Synonyms
1-[1-(2-methoxyethyl)-4-piperidinyl]-N-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-(4-pyridinylmethyl)methanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) -2.2667243  LogD (pH = 7.4) 0.6608049 
Log P 2.5405343  Molar Refractivity 142.1076 cm3
Polarizability 51.909344 Å3 Polar Surface Area 55.65 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.75  LOG S -1.02 
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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