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(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

ChemBase ID: 470378
Molecular Formular: C24H28F3NO2S
Molecular Mass: 451.5448296
Monoisotopic Mass: 451.1792848
SMILES and InChIs

SMILES:
c1(sc2c(c1)CCCCC2)C(=O)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
Canonical SMILES:
OCC1(CCN(CC1)C(=O)c1cc2c(s1)CCCCC2)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C24H28F3NO2S/c25-24(26,27)19-7-4-5-17(13-19)15-23(16-29)9-11-28(12-10-23)22(30)21-14-18-6-2-1-3-8-20(18)31-21/h4-5,7,13-14,29H,1-3,6,8-12,15-16H2
InChIKey:
CZYHQQGMXXJNLD-UHFFFAOYSA-N

Cite this record

CBID:470378 http://www.chembase.cn/molecule-470378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
IUPAC Traditional name
(1-{4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl}-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
Synonyms
{1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylcarbonyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33944864 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.0949135  H Acceptors
H Donor LogD (pH = 5.5) 5.8262644 
LogD (pH = 7.4) 5.8262644  Log P 5.8262644 
Molar Refractivity 117.4511 cm3 Polarizability 43.496704 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.06  LOG S -7.03 
Polar Surface Area 40.54 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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