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N-(1-{1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

ChemBase ID: 322667
Molecular Formular: C27H31N5O
Molecular Mass: 441.56794
Monoisotopic Mass: 441.25286064
SMILES and InChIs

SMILES:
c1(n(ncc1)C1CCN(Cc2[nH]c3c(c2C)cc(cc3)C)CC1)NC(=O)Cc1ccccc1
Canonical SMILES:
O=C(Nc1ccnn1C1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)C)Cc1ccccc1
InChI:
InChI=1S/C27H31N5O/c1-19-8-9-24-23(16-19)20(2)25(29-24)18-31-14-11-22(12-15-31)32-26(10-13-28-32)30-27(33)17-21-6-4-3-5-7-21/h3-10,13,16,22,29H,11-12,14-15,17-18H2,1-2H3,(H,30,33)
InChIKey:
SMMSUCWGHJRZSP-UHFFFAOYSA-N

Cite this record

CBID:322667 http://www.chembase.cn/molecule-322667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 13.409862  H Acceptors
H Donor LogD (pH = 5.5) 1.4181052 
LogD (pH = 7.4) 3.153123  Log P 4.359332 
Molar Refractivity 144.9097 cm3 Polarizability 51.739872 Å3
Polar Surface Area 65.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.0  LOG S -7.14 
Polar Surface Area 65.95 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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