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ethyl 1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

ChemBase ID: 341212
Molecular Formular: C24H30N2O3S
Molecular Mass: 426.5716
Monoisotopic Mass: 426.19771383
SMILES and InChIs

SMILES:
C(=O)(c1c(nccc1)SC)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
Canonical SMILES:
CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cccnc1SC
InChI:
InChI=1S/C24H30N2O3S/c1-3-29-23(28)24(13-7-11-19-9-5-4-6-10-19)14-17-26(18-15-24)22(27)20-12-8-16-25-21(20)30-2/h4-6,8-10,12,16H,3,7,11,13-15,17-18H2,1-2H3
InChIKey:
QHTNGKDBJWGDKJ-UHFFFAOYSA-N

Cite this record

CBID:341212 http://www.chembase.cn/molecule-341212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-[2-(methylsulfanyl)pyridine-3-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
Synonyms
ethyl 1-{[2-(methylthio)-3-pyridinyl]carbonyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 4.8753014  LogD (pH = 7.4) 4.875574 
Log P 4.8755774  Molar Refractivity 122.1439 cm3
Polarizability 46.979946 Å3 Polar Surface Area 59.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.23  LOG S -6.58 
Polar Surface Area 59.5 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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