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3-(1H-1,3-benzodiazol-1-yl)-1-[3-(4-chlorobenzoyl)piperidin-1-yl]propan-1-one

ChemBase ID: 340523
Molecular Formular: C22H22ClN3O2
Molecular Mass: 395.88198
Monoisotopic Mass: 395.14005464
SMILES and InChIs

SMILES:
n1cn(c2c1cccc2)CCC(=O)N1CC(C(=O)c2ccc(cc2)Cl)CCC1
Canonical SMILES:
Clc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCn1cnc2c1cccc2
InChI:
InChI=1S/C22H22ClN3O2/c23-18-9-7-16(8-10-18)22(28)17-4-3-12-25(14-17)21(27)11-13-26-15-24-19-5-1-2-6-20(19)26/h1-2,5-10,15,17H,3-4,11-14H2
InChIKey:
WMKQVHMICLYMFJ-UHFFFAOYSA-N

Cite this record

CBID:340523 http://www.chembase.cn/molecule-340523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-1,3-benzodiazol-1-yl)-1-[3-(4-chlorobenzoyl)piperidin-1-yl]propan-1-one
IUPAC Traditional name
3-(1,3-benzodiazol-1-yl)-1-[3-(4-chlorobenzoyl)piperidin-1-yl]propan-1-one
Synonyms
{1-[3-(1H-benzimidazol-1-yl)propanoyl]-3-piperidinyl}(4-chlorophenyl)methanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Polar Surface Area 55.2 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 4.07  LOG S -4.75 
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 16.351437  H Acceptors
H Donor LogD (pH = 5.5) 3.121757 
LogD (pH = 7.4) 3.4195762  Log P 3.4258873 
Molar Refractivity 109.1146 cm3 Polarizability 43.20727 Å3
Polar Surface Area 55.2 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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