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3-(5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

ChemBase ID: 510045
Molecular Formular: C17H25N3OS
Molecular Mass: 319.4649
Monoisotopic Mass: 319.17183344
SMILES and InChIs

SMILES:
N1(C2CN(Cc3sc(C#CCO)cc3)CC2)CCN(CC1)C
Canonical SMILES:
OCC#Cc1ccc(s1)CN1CCC(C1)N1CCN(CC1)C
InChI:
InChI=1S/C17H25N3OS/c1-18-8-10-20(11-9-18)15-6-7-19(13-15)14-17-5-4-16(22-17)3-2-12-21/h4-5,15,21H,6-14H2,1H3
InChIKey:
PVJBFSQYENLDBZ-UHFFFAOYSA-N

Cite this record

CBID:510045 http://www.chembase.cn/molecule-510045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
IUPAC Traditional name
3-(5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
Synonyms
3-(5-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}-2-thienyl)prop-2-yn-1-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40462057 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 14.009584  H Acceptors
H Donor LogD (pH = 5.5) -3.7339048 
LogD (pH = 7.4) -0.42523474  Log P 1.4804236 
Molar Refractivity 90.3583 cm3 Polarizability 35.557747 Å3
Polar Surface Area 29.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.15  LOG S -0.65 
Polar Surface Area 29.95 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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