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N-[2-(dimethylamino)ethyl]-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide

ChemBase ID: 340942
Molecular Formular: C20H33N3OS
Molecular Mass: 363.56052
Monoisotopic Mass: 363.23443369
SMILES and InChIs

SMILES:
N1(Cc2ccc(SC)cc2)CCC(CCC(=O)NCCN(C)C)CC1
Canonical SMILES:
CSc1ccc(cc1)CN1CCC(CC1)CCC(=O)NCCN(C)C
InChI:
InChI=1S/C20H33N3OS/c1-22(2)15-12-21-20(24)9-6-17-10-13-23(14-11-17)16-18-4-7-19(25-3)8-5-18/h4-5,7-8,17H,6,9-16H2,1-3H3,(H,21,24)
InChIKey:
VTBGOXDAUDISCO-UHFFFAOYSA-N

Cite this record

CBID:340942 http://www.chembase.cn/molecule-340942.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(dimethylamino)ethyl]-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
IUPAC Traditional name
N-[2-(dimethylamino)ethyl]-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
Synonyms
N-[2-(dimethylamino)ethyl]-3-{1-[4-(methylthio)benzyl]-4-piperidinyl}propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13949685 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 16.079456  H Acceptors
H Donor LogD (pH = 5.5) -3.2701151 
LogD (pH = 7.4) 0.16471992  Log P 2.6845186 
Molar Refractivity 109.6556 cm3 Polarizability 42.699947 Å3
Polar Surface Area 35.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.12  LOG S -2.53 
Polar Surface Area 35.58 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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