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2-{[4-(piperidin-1-yl)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenol

ChemBase ID: 321441
Molecular Formular: C22H29N3O
Molecular Mass: 351.48516
Monoisotopic Mass: 351.23106256
SMILES and InChIs

SMILES:
c1(cc(ccc1O)c1cnccc1)CN1CCC(N2CCCCC2)CC1
Canonical SMILES:
Oc1ccc(cc1CN1CCC(CC1)N1CCCCC1)c1cccnc1
InChI:
InChI=1S/C22H29N3O/c26-22-7-6-18(19-5-4-10-23-16-19)15-20(22)17-24-13-8-21(9-14-24)25-11-2-1-3-12-25/h4-7,10,15-16,21,26H,1-3,8-9,11-14,17H2
InChIKey:
RFGSOTWHEAUTRE-UHFFFAOYSA-N

Cite this record

CBID:321441 http://www.chembase.cn/molecule-321441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4-(piperidin-1-yl)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenol
IUPAC Traditional name
2-{[4-(piperidin-1-yl)piperidin-1-yl]methyl}-4-(pyridin-3-yl)phenol
Synonyms
2-(1,4'-bipiperidin-1'-ylmethyl)-4-(3-pyridinyl)phenol

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 8.460792  H Acceptors
H Donor LogD (pH = 5.5) -2.5729983 
LogD (pH = 7.4) 0.23504636  Log P 1.4834733 
Molar Refractivity 107.154 cm3 Polarizability 42.90493 Å3
Polar Surface Area 39.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.07  LOG S -2.97 
Polar Surface Area 39.6 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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