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1-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one

ChemBase ID: 398799
Molecular Formular: C27H31N3O2
Molecular Mass: 429.55394
Monoisotopic Mass: 429.24162725
SMILES and InChIs

SMILES:
c1(c(cnc(n1)C)Cc1ccccc1)C1CCN(C(=O)CCc2cc(OC)ccc2)CC1
Canonical SMILES:
COc1cccc(c1)CCC(=O)N1CCC(CC1)c1nc(C)ncc1Cc1ccccc1
InChI:
InChI=1S/C27H31N3O2/c1-20-28-19-24(17-21-7-4-3-5-8-21)27(29-20)23-13-15-30(16-14-23)26(31)12-11-22-9-6-10-25(18-22)32-2/h3-10,18-19,23H,11-17H2,1-2H3
InChIKey:
NRICTPQMVQPGDB-UHFFFAOYSA-N

Cite this record

CBID:398799 http://www.chembase.cn/molecule-398799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
IUPAC Traditional name
1-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
Synonyms
5-benzyl-4-{1-[3-(3-methoxyphenyl)propanoyl]-4-piperidinyl}-2-methylpyrimidine

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) 4.6000385  LogD (pH = 7.4) 4.600177 
Log P 4.6001787  Molar Refractivity 127.459 cm3
Polarizability 48.993404 Å3 Polar Surface Area 55.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.46  LOG S -5.76 
Polar Surface Area 55.32 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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