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3-(1H-indol-3-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

ChemBase ID: 322366
Molecular Formular: C27H34N4O
Molecular Mass: 430.58506
Monoisotopic Mass: 430.27326173
SMILES and InChIs

SMILES:
N1(C(=O)CCc2c[nH]c3c2cccc3)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C27H34N4O/c1-21-7-2-5-11-26(21)30-17-15-29(16-18-30)23-8-6-14-31(20-23)27(32)13-12-22-19-28-25-10-4-3-9-24(22)25/h2-5,7,9-11,19,23,28H,6,8,12-18,20H2,1H3
InChIKey:
QKPPKJJERFBBGS-UHFFFAOYSA-N

Cite this record

CBID:322366 http://www.chembase.cn/molecule-322366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-indol-3-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
IUPAC Traditional name
3-(1H-indol-3-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
Synonyms
3-(3-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}-3-oxopropyl)-1H-indole

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)
Acid pKa 16.165247  H Acceptors
H Donor LogD (pH = 5.5) 2.3340366 
LogD (pH = 7.4) 4.0438123  Log P 4.5306044 
Molar Refractivity 131.4888 cm3 Polarizability 51.464516 Å3
Polar Surface Area 42.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.41  LOG S -5.79 
Polar Surface Area 42.58 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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