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1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide

ChemBase ID: 470454
Molecular Formular: C27H39N3O2
Molecular Mass: 437.61746
Monoisotopic Mass: 437.3042275
SMILES and InChIs

SMILES:
N1(C(=O)CC2=CCCCC2)CCC(N2CCC(C(=O)NCCc3ccccc3)CC2)CC1
Canonical SMILES:
O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CC1=CCCCC1)NCCc1ccccc1
InChI:
InChI=1S/C27H39N3O2/c31-26(21-23-9-5-2-6-10-23)30-19-14-25(15-20-30)29-17-12-24(13-18-29)27(32)28-16-11-22-7-3-1-4-8-22/h1,3-4,7-9,24-25H,2,5-6,10-21H2,(H,28,32)
InChIKey:
VVCCUQRVPKZXGH-UHFFFAOYSA-N

Cite this record

CBID:470454 http://www.chembase.cn/molecule-470454.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
IUPAC Traditional name
1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(2-phenylethyl)piperidine-4-carboxamide
Synonyms
1'-(1-cyclohexen-1-ylacetyl)-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

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 16.042475  H Acceptors
H Donor LogD (pH = 5.5) -0.46611506 
LogD (pH = 7.4) 0.9907001  Log P 2.8433726 
Molar Refractivity 130.8061 cm3 Polarizability 50.52541 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.84  LOG S -5.16 
Polar Surface Area 52.65 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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