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N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide

ChemBase ID: 370369
Molecular Formular: C24H30F3N3O
Molecular Mass: 433.5097096
Monoisotopic Mass: 433.23409726
SMILES and InChIs

SMILES:
C(c1c(CN2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)cccc1)(F)(F)F
Canonical SMILES:
O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)Cc1ccccc1C(F)(F)F
InChI:
InChI=1S/C24H30F3N3O/c1-29(16-13-21-9-4-5-14-28-21)23(31)12-11-19-7-6-15-30(17-19)18-20-8-2-3-10-22(20)24(25,26)27/h2-5,8-10,14,19H,6-7,11-13,15-18H2,1H3
InChIKey:
KCRRQTPQRQKVGW-UHFFFAOYSA-N

Cite this record

CBID:370369 http://www.chembase.cn/molecule-370369.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
IUPAC Traditional name
N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)propanamide
Synonyms
N-methyl-N-[2-(2-pyridinyl)ethyl]-3-{1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.4322821  LogD (pH = 7.4) 3.2480037 
Log P 4.0424204  Molar Refractivity 116.3039 cm3
Polarizability 44.07137 Å3 Polar Surface Area 36.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.67  LOG S -4.75 
Polar Surface Area 36.44 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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