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ethyl 1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

ChemBase ID: 370773
Molecular Formular: C27H37N3O3
Molecular Mass: 451.60098
Monoisotopic Mass: 451.28349206
SMILES and InChIs

SMILES:
c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)nc(nc(c1)CC(C)C)C
Canonical SMILES:
CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc(CC(C)C)nc(n1)C
InChI:
InChI=1S/C27H37N3O3/c1-5-33-26(32)27(13-9-12-22-10-7-6-8-11-22)14-16-30(17-15-27)25(31)24-19-23(18-20(2)3)28-21(4)29-24/h6-8,10-11,19-20H,5,9,12-18H2,1-4H3
InChIKey:
BNAIABONICPPHL-UHFFFAOYSA-N

Cite this record

CBID:370773 http://www.chembase.cn/molecule-370773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
Synonyms
ethyl 1-[(6-isobutyl-2-methyl-4-pyrimidinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

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) 5.269938  LogD (pH = 7.4) 5.2699976 
Log P 5.2699986  Molar Refractivity 130.5131 cm3
Polarizability 50.243088 Å3 Polar Surface Area 72.39 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.58  LOG S -7.12 
Polar Surface Area 72.39 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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