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N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine

ChemBase ID: 420121
Molecular Formular: C17H22N4
Molecular Mass: 282.38338
Monoisotopic Mass: 282.18444672
SMILES and InChIs

SMILES:
c1(ncccn1)NCCN1CCC(CC1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)C1CCN(CC1)CCNc1ncccn1
InChI:
InChI=1S/C17H22N4/c1-2-5-15(6-3-1)16-7-12-21(13-8-16)14-11-20-17-18-9-4-10-19-17/h1-6,9-10,16H,7-8,11-14H2,(H,18,19,20)
InChIKey:
BQLLJFZIHGANGY-UHFFFAOYSA-N

Cite this record

CBID:420121 http://www.chembase.cn/molecule-420121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine
IUPAC Traditional name
N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine
Synonyms
N-[2-(4-phenylpiperidin-1-yl)ethyl]pyrimidin-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.274285  H Acceptors
H Donor LogD (pH = 5.5) -0.48116702 
LogD (pH = 7.4) 1.2444636  Log P 2.4911332 
Molar Refractivity 87.6668 cm3 Polarizability 32.900322 Å3
Polar Surface Area 41.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.72  LOG S -2.92 
Polar Surface Area 41.05 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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