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N-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide

ChemBase ID: 865497
Molecular Formular: C27H34N4O
Molecular Mass: 430.58506
Monoisotopic Mass: 430.27326173
SMILES and InChIs

SMILES:
c1(n(ncc1)C1CCN(Cc2c(ccc(c2)C)C)CC1)NC(=O)CCCc1ccccc1
Canonical SMILES:
O=C(Nc1ccnn1C1CCN(CC1)Cc1cc(C)ccc1C)CCCc1ccccc1
InChI:
InChI=1S/C27H34N4O/c1-21-11-12-22(2)24(19-21)20-30-17-14-25(15-18-30)31-26(13-16-28-31)29-27(32)10-6-9-23-7-4-3-5-8-23/h3-5,7-8,11-13,16,19,25H,6,9-10,14-15,17-18,20H2,1-2H3,(H,29,32)
InChIKey:
WZLJAGVDKWMBGD-UHFFFAOYSA-N

Cite this record

CBID:865497 http://www.chembase.cn/molecule-865497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-4-phenylbutanamide
IUPAC Traditional name
N-(2-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-4-phenylbutanamide
Synonyms
N-{1-[1-(2,5-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66688510 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.525904  H Acceptors
H Donor LogD (pH = 5.5) 2.0096598 
LogD (pH = 7.4) 3.5845044  Log P 5.2297063 
Molar Refractivity 143.1477 cm3 Polarizability 50.207798 Å3
Polar Surface Area 50.16 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.95  LOG S -7.12 
Polar Surface Area 50.16 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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