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ethyl 4-benzyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

ChemBase ID: 320235
Molecular Formular: C23H33N3O2
Molecular Mass: 383.52702
Monoisotopic Mass: 383.25727731
SMILES and InChIs

SMILES:
c1(c(nn(c1)CCC)C)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1
Canonical SMILES:
CCCn1nc(c(c1)CN1CCC(CC1)(Cc1ccccc1)C(=O)OCC)C
InChI:
InChI=1S/C23H33N3O2/c1-4-13-26-18-21(19(3)24-26)17-25-14-11-23(12-15-25,22(27)28-5-2)16-20-9-7-6-8-10-20/h6-10,18H,4-5,11-17H2,1-3H3
InChIKey:
JGFQODRENORJIO-UHFFFAOYSA-N

Cite this record

CBID:320235 http://www.chembase.cn/molecule-320235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-benzyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
IUPAC Traditional name
ethyl 4-benzyl-1-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
Synonyms
ethyl 4-benzyl-1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.7181925  LogD (pH = 7.4) 3.4636934 
Log P 4.0634027  Molar Refractivity 124.4648 cm3
Polarizability 43.914238 Å3 Polar Surface Area 47.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.04  LOG S -4.09 
Polar Surface Area 47.36 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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