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4-(1-benzyl-1H-imidazol-2-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine

ChemBase ID: 340066
Molecular Formular: C21H24N4O
Molecular Mass: 348.44146
Monoisotopic Mass: 348.19501141
SMILES and InChIs

SMILES:
c1(C(=O)N2CCC(c3n(ccn3)Cc3ccccc3)CC2)c([nH]cc1)C
Canonical SMILES:
O=C(c1cc[nH]c1C)N1CCC(CC1)c1nccn1Cc1ccccc1
InChI:
InChI=1S/C21H24N4O/c1-16-19(7-10-22-16)21(26)24-12-8-18(9-13-24)20-23-11-14-25(20)15-17-5-3-2-4-6-17/h2-7,10-11,14,18,22H,8-9,12-13,15H2,1H3
InChIKey:
FXWSHRKJMCEFBE-UHFFFAOYSA-N

Cite this record

CBID:340066 http://www.chembase.cn/molecule-340066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-benzyl-1H-imidazol-2-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
IUPAC Traditional name
4-(1-benzylimidazol-2-yl)-1-(2-methyl-1H-pyrrole-3-carbonyl)piperidine
Synonyms
4-(1-benzyl-1H-imidazol-2-yl)-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13820690 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 15.022327  H Acceptors
H Donor LogD (pH = 5.5) 2.111849 
LogD (pH = 7.4) 2.7449923  Log P 2.7731297 
Molar Refractivity 103.5393 cm3 Polarizability 38.87818 Å3
Polar Surface Area 53.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.35  LOG S -2.89 
Polar Surface Area 53.92 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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