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4-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine

ChemBase ID: 410029
Molecular Formular: C26H29N3O
Molecular Mass: 399.52796
Monoisotopic Mass: 399.23106256
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(c(cc2)C)C)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
Canonical SMILES:
Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc(c(c1)C)C)c1cccc(c1)C
InChI:
InChI=1S/C26H29N3O/c1-17-7-5-8-21(13-17)24-15-27-20(4)28-25(24)23-9-6-12-29(16-23)26(30)22-11-10-18(2)19(3)14-22/h5,7-8,10-11,13-15,23H,6,9,12,16H2,1-4H3
InChIKey:
JGMAKPGHUFJSRG-UHFFFAOYSA-N

Cite this record

CBID:410029 http://www.chembase.cn/molecule-410029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
IUPAC Traditional name
4-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-2-methyl-5-(3-methylphenyl)pyrimidine
Synonyms
4-[1-(3,4-dimethylbenzoyl)-3-piperidinyl]-2-methyl-5-(3-methylphenyl)pyrimidine

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) 5.5245314  LogD (pH = 7.4) 5.5246553 
Log P 5.5246572  Molar Refractivity 122.712 cm3
Polarizability 47.505203 Å3 Polar Surface Area 46.09 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.43  LOG S -7.37 
Polar Surface Area 46.09 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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