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4-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}butan-1-one

ChemBase ID: 370032
Molecular Formular: C27H34N4O2
Molecular Mass: 446.58446
Monoisotopic Mass: 446.26817635
SMILES and InChIs

SMILES:
C1(C2(C1)CCN(C(=O)CCCc1ccccc1)CC2)C(=O)N1CCN(c2ncccc2)CC1
Canonical SMILES:
O=C(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccn1)CCCc1ccccc1
InChI:
InChI=1S/C27H34N4O2/c32-25(11-6-9-22-7-2-1-3-8-22)30-15-12-27(13-16-30)21-23(27)26(33)31-19-17-29(18-20-31)24-10-4-5-14-28-24/h1-5,7-8,10,14,23H,6,9,11-13,15-21H2
InChIKey:
NPJGLSRTIQDNEZ-UHFFFAOYSA-N

Cite this record

CBID:370032 http://www.chembase.cn/molecule-370032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}butan-1-one
IUPAC Traditional name
4-phenyl-1-{1-[4-(pyridin-2-yl)piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl}butan-1-one
Synonyms
6-(4-phenylbutanoyl)-1-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-6-azaspiro[2.5]octane

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)
H Acceptors H Donor
LogD (pH = 5.5) 2.2253869  LogD (pH = 7.4) 3.0504901 
Log P 3.0924263  Molar Refractivity 130.1074 cm3
Polarizability 49.85955 Å3 Polar Surface Area 56.75 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.02  LOG S -5.3 
Polar Surface Area 56.75 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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