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1,3-dimethyl-6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 322351
Molecular Formular: C22H27N3O5
Molecular Mass: 413.46688
Monoisotopic Mass: 413.19507098
SMILES and InChIs

SMILES:
c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
Canonical SMILES:
CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C)C
InChI:
InChI=1S/C22H27N3O5/c1-14(2)30-17-9-5-7-15(11-17)20(27)16-8-6-10-25(13-16)21(28)18-12-19(26)24(4)22(29)23(18)3/h5,7,9,11-12,14,16H,6,8,10,13H2,1-4H3
InChIKey:
MOFAIMQKWUTUOS-UHFFFAOYSA-N

Cite this record

CBID:322351 http://www.chembase.cn/molecule-322351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-6-{3-[3-(propan-2-yloxy)benzoyl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-[3-(3-isopropoxybenzoyl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
Synonyms
6-{[3-(3-isopropoxybenzoyl)-1-piperidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

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 16.242037  H Acceptors
H Donor LogD (pH = 5.5) 1.4590657 
LogD (pH = 7.4) 1.459066  Log P 1.459066 
Molar Refractivity 112.3592 cm3 Polarizability 42.497086 Å3
Polar Surface Area 87.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.21  LOG S -3.98 
Polar Surface Area 90.61 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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