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2-(2,3-dihydro-1H-inden-1-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}acetamide

ChemBase ID: 460187
Molecular Formular: C19H28N2OS
Molecular Mass: 332.50342
Monoisotopic Mass: 332.19223453
SMILES and InChIs

SMILES:
C(=O)(CC1c2c(CC1)cccc2)NC1CCN(CC1)CCSC
Canonical SMILES:
CSCCN1CCC(CC1)NC(=O)CC1CCc2c1cccc2
InChI:
InChI=1S/C19H28N2OS/c1-23-13-12-21-10-8-17(9-11-21)20-19(22)14-16-7-6-15-4-2-3-5-18(15)16/h2-5,16-17H,6-14H2,1H3,(H,20,22)
InChIKey:
PZUDABCXDLJHGK-UHFFFAOYSA-N

Cite this record

CBID:460187 http://www.chembase.cn/molecule-460187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3-dihydro-1H-inden-1-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}acetamide
IUPAC Traditional name
2-(2,3-dihydro-1H-inden-1-yl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}acetamide
Synonyms
2-(2,3-dihydro-1H-inden-1-yl)-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}acetamide

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)
Acid pKa 16.009474  H Acceptors
H Donor LogD (pH = 5.5) -0.40838507 
LogD (pH = 7.4) 1.292111  Log P 2.628186 
Molar Refractivity 99.0501 cm3 Polarizability 38.53802 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.1  LOG S -4.27 
Polar Surface Area 32.34 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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