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4-{5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol

ChemBase ID: 420284
Molecular Formular: C23H29FN2OS
Molecular Mass: 400.5525632
Monoisotopic Mass: 400.19846278
SMILES and InChIs

SMILES:
C(#CC(O)(C)C)c1sc(cc1)CN(C1CN(Cc2c(F)cccc2)CCC1)C
Canonical SMILES:
CN(C1CCCN(C1)Cc1ccccc1F)Cc1ccc(s1)C#CC(O)(C)C
InChI:
InChI=1S/C23H29FN2OS/c1-23(2,27)13-12-20-10-11-21(28-20)17-25(3)19-8-6-14-26(16-19)15-18-7-4-5-9-22(18)24/h4-5,7,9-11,19,27H,6,8,14-17H2,1-3H3
InChIKey:
MGGROYNCQQNYRE-UHFFFAOYSA-N

Cite this record

CBID:420284 http://www.chembase.cn/molecule-420284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
IUPAC Traditional name
4-{5-[({1-[(2-fluorophenyl)methyl]piperidin-3-yl}(methyl)amino)methyl]thiophen-2-yl}-2-methylbut-3-yn-2-ol
Synonyms
4-(5-{[[1-(2-fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.4614644  LogD (pH = 7.4) 3.0958202 
Log P 4.7149935  Molar Refractivity 112.8388 cm3
Polarizability 44.00103 Å3 Polar Surface Area 26.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.649419 
H Acceptors H Donor
Log P 4.04  LOG S -4.73 
Polar Surface Area 26.71 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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