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1-(4-methyl-1H-pyrrole-2-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
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ChemBase ID:
410417
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Molecular Formular:
C20H23F3N2O
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Molecular Mass:
364.4046296
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Monoisotopic Mass:
364.17624803
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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
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Cite this record
CBID:410417 http://www.chembase.cn/molecule-410417.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(4-methyl-1H-pyrrole-2-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
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IUPAC Traditional name
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1-(4-methyl-1H-pyrrole-2-carbonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
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Synonyms
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1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-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)
Acid pKa
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14.740759
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H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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4.9006734
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LogD (pH = 7.4)
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4.9006734
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Log P
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4.9006734
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Molar Refractivity
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96.4916 cm3
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Polarizability
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35.32339 Å3
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Polar Surface Area
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36.1 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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1
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H Donor
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1
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Log P
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3.1
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LOG S
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-4.5
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Polar Surface Area
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36.1 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent