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3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(4-phenoxyphenyl)piperidine-1-carboxamide

ChemBase ID: 470169
Molecular Formular: C26H30N4O2
Molecular Mass: 430.542
Monoisotopic Mass: 430.23687622
SMILES and InChIs

SMILES:
C(=O)(N1CC(N(CCc2ncccc2)C)CCC1)Nc1ccc(Oc2ccccc2)cc1
Canonical SMILES:
CN(C1CCCN(C1)C(=O)Nc1ccc(cc1)Oc1ccccc1)CCc1ccccn1
InChI:
InChI=1S/C26H30N4O2/c1-29(19-16-21-8-5-6-17-27-21)23-9-7-18-30(20-23)26(31)28-22-12-14-25(15-13-22)32-24-10-3-2-4-11-24/h2-6,8,10-15,17,23H,7,9,16,18-20H2,1H3,(H,28,31)
InChIKey:
VLBCAFCHXKFYMU-UHFFFAOYSA-N

Cite this record

CBID:470169 http://www.chembase.cn/molecule-470169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(4-phenoxyphenyl)piperidine-1-carboxamide
IUPAC Traditional name
3-{methyl[2-(pyridin-2-yl)ethyl]amino}-N-(4-phenoxyphenyl)piperidine-1-carboxamide
Synonyms
3-{methyl[2-(2-pyridinyl)ethyl]amino}-N-(4-phenoxyphenyl)-1-piperidinecarboxamide

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)
Acid pKa 13.879867  H Acceptors
H Donor LogD (pH = 5.5) 1.2339263 
LogD (pH = 7.4) 2.987849  Log P 4.1345444 
Molar Refractivity 127.4951 cm3 Polarizability 48.98751 Å3
Polar Surface Area 57.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.42  LOG S -5.49 
Polar Surface Area 57.7 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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