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4-({1-[(4-fluorophenyl)methyl]-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

ChemBase ID: 410216
Molecular Formular: C18H23FN8
Molecular Mass: 370.4272232
Monoisotopic Mass: 370.202971
SMILES and InChIs

SMILES:
c1(nc(nn1Cc1ccc(F)cc1)CC1CCN(CC1)C)Cn1nnnc1
Canonical SMILES:
CN1CCC(CC1)Cc1nn(c(n1)Cn1cnnn1)Cc1ccc(cc1)F
InChI:
InChI=1S/C18H23FN8/c1-25-8-6-14(7-9-25)10-17-21-18(12-26-13-20-23-24-26)27(22-17)11-15-2-4-16(19)5-3-15/h2-5,13-14H,6-12H2,1H3
InChIKey:
MJMKYXHLBVBIFL-UHFFFAOYSA-N

Cite this record

CBID:410216 http://www.chembase.cn/molecule-410216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({1-[(4-fluorophenyl)methyl]-5-(1H-1,2,3,4-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
IUPAC Traditional name
4-({1-[(4-fluorophenyl)methyl]-5-(1,2,3,4-tetrazol-1-ylmethyl)-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine
Synonyms
4-{[1-(4-fluorobenzyl)-5-(1H-tetrazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.3369353  LogD (pH = 7.4) 0.3490647 
Log P 1.8795797  Molar Refractivity 125.3065 cm3
Polarizability 37.347206 Å3 Polar Surface Area 77.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.73  LOG S -2.37 
Polar Surface Area 77.55 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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