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1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
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ChemBase ID:
322513
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Molecular Formular:
C19H26F3N5
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Molecular Mass:
381.4384496
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Monoisotopic Mass:
381.21403052
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SMILES and InChIs
SMILES:
n1nn(c(n1)C)CCCN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
Canonical SMILES:
Cc1nnnn1CCCN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C19H26F3N5/c1-15-23-24-25-27(15)12-4-11-26-10-3-6-17(14-26)9-8-16-5-2-7-18(13-16)19(20,21)22/h2,5,7,13,17H,3-4,6,8-12,14H2,1H3
InChIKey:
QMZPBIDLPPOYST-UHFFFAOYSA-N
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Cite this record
CBID:322513 http://www.chembase.cn/molecule-322513.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
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IUPAC Traditional name
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1-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
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Synonyms
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1-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
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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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4
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H Donor
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0
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LogD (pH = 5.5)
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0.24823828
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LogD (pH = 7.4)
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1.3943123
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Log P
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3.6705093
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Molar Refractivity
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112.7441 cm3
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Polarizability
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36.83909 Å3
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Polar Surface Area
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46.84 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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0
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Log P
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3.81
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LOG S
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-4.23
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Polar Surface Area
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46.84 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