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2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-indazol-1-yl)propyl]acetamide

ChemBase ID: 470083
Molecular Formular: C23H26FN5O2
Molecular Mass: 423.4832432
Monoisotopic Mass: 423.20705332
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCCn1ncc2c1cccc2)Cc1cc(F)ccc1
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCCn1ncc2c1cccc2
InChI:
InChI=1S/C23H26FN5O2/c24-19-7-3-5-17(13-19)16-28-12-10-26-23(31)21(28)14-22(30)25-9-4-11-29-20-8-2-1-6-18(20)15-27-29/h1-3,5-8,13,15,21H,4,9-12,14,16H2,(H,25,30)(H,26,31)
InChIKey:
GGQKNGXIWHXTTG-UHFFFAOYSA-N

Cite this record

CBID:470083 http://www.chembase.cn/molecule-470083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(1H-indazol-1-yl)propyl]acetamide
IUPAC Traditional name
2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(indazol-1-yl)propyl]acetamide
Synonyms
2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(1H-indazol-1-yl)propyl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 13.44193  H Acceptors
H Donor LogD (pH = 5.5) 0.9211424 
LogD (pH = 7.4) 1.4205068  Log P 1.4326407 
Molar Refractivity 127.0853 cm3 Polarizability 45.51154 Å3
Polar Surface Area 79.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.18  LOG S -3.22 
Polar Surface Area 79.26 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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