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2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol

ChemBase ID: 470168
Molecular Formular: C21H26N4O3
Molecular Mass: 382.45614
Monoisotopic Mass: 382.20049071
SMILES and InChIs

SMILES:
C(=O)(N1CC(c2cc(nc(n2)C)N2CCOCC2)CCC1)c1c(O)cccc1
Canonical SMILES:
Cc1nc(cc(n1)N1CCOCC1)C1CCCN(C1)C(=O)c1ccccc1O
InChI:
InChI=1S/C21H26N4O3/c1-15-22-18(13-20(23-15)24-9-11-28-12-10-24)16-5-4-8-25(14-16)21(27)17-6-2-3-7-19(17)26/h2-3,6-7,13,16,26H,4-5,8-12,14H2,1H3
InChIKey:
QAEUKHCMZXLEGP-UHFFFAOYSA-N

Cite this record

CBID:470168 http://www.chembase.cn/molecule-470168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
IUPAC Traditional name
2-{3-[2-methyl-6-(morpholin-4-yl)pyrimidin-4-yl]piperidine-1-carbonyl}phenol
Synonyms
2-({3-[2-methyl-6-(4-morpholinyl)-4-pyrimidinyl]-1-piperidinyl}carbonyl)phenol

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 8.176958  H Acceptors
H Donor LogD (pH = 5.5) 2.8992286 
LogD (pH = 7.4) 3.200571  Log P 3.2750192 
Molar Refractivity 108.2497 cm3 Polarizability 40.29758 Å3
Polar Surface Area 78.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.68  LOG S -1.99 
Polar Surface Area 78.79 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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