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3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenol

ChemBase ID: 322363
Molecular Formular: C23H29N3O2
Molecular Mass: 379.49526
Monoisotopic Mass: 379.22597718
SMILES and InChIs

SMILES:
C(=O)(c1cnc(c2cc(cc(c2)CCC2NCCCC2)O)cc1)N1CCCC1
Canonical SMILES:
Oc1cc(CCC2CCCCN2)cc(c1)c1ccc(cn1)C(=O)N1CCCC1
InChI:
InChI=1S/C23H29N3O2/c27-21-14-17(6-8-20-5-1-2-10-24-20)13-19(15-21)22-9-7-18(16-25-22)23(28)26-11-3-4-12-26/h7,9,13-16,20,24,27H,1-6,8,10-12H2
InChIKey:
YWHGRDJNMZMZSG-UHFFFAOYSA-N

Cite this record

CBID:322363 http://www.chembase.cn/molecule-322363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenol
IUPAC Traditional name
3-[2-(piperidin-2-yl)ethyl]-5-[5-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenol
Synonyms
3-(2-piperidin-2-ylethyl)-5-[5-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]phenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11279633 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 9.5801935  H Acceptors
H Donor LogD (pH = 5.5) 0.16322605 
LogD (pH = 7.4) 0.7408126  Log P 2.5525203 
Molar Refractivity 111.4752 cm3 Polarizability 44.084103 Å3
Polar Surface Area 65.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.98  LOG S -3.08 
Polar Surface Area 65.46 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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