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1-(4-methyl-1H-pyrrole-2-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

ChemBase ID: 410417
Molecular Formular: C20H23F3N2O
Molecular Mass: 364.4046296
Monoisotopic Mass: 364.17624803
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)[nH]cc(c1)C
Canonical SMILES:
Cc1c[nH]c(c1)C(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C20H23F3N2O/c1-14-10-18(24-12-14)19(26)25-9-3-5-16(13-25)8-7-15-4-2-6-17(11-15)20(21,22)23/h2,4,6,10-12,16,24H,3,5,7-9,13H2,1H3
InChIKey:
DUCHDAHNBUIZGI-UHFFFAOYSA-N

Cite this record

CBID:410417 http://www.chembase.cn/molecule-410417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methyl-1H-pyrrole-2-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
IUPAC Traditional name
1-(4-methyl-1H-pyrrole-2-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
Synonyms
1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

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)
Acid pKa 14.740759  H Acceptors
H Donor LogD (pH = 5.5) 4.9006734 
LogD (pH = 7.4) 4.9006734  Log P 4.9006734 
Molar Refractivity 96.4916 cm3 Polarizability 35.32339 Å3
Polar Surface Area 36.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.1  LOG S -4.5 
Polar Surface Area 36.1 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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