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5-methoxy-2-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol

ChemBase ID: 320802
Molecular Formular: C21H29N5O3
Molecular Mass: 399.48666
Monoisotopic Mass: 399.22703981
SMILES and InChIs

SMILES:
c1(nnn(c1)C1CN(Cc2c(cc(cc2)OC)O)CCC1)C(=O)N1CCCCC1
Canonical SMILES:
COc1ccc(c(c1)O)CN1CCCC(C1)n1nnc(c1)C(=O)N1CCCCC1
InChI:
InChI=1S/C21H29N5O3/c1-29-18-8-7-16(20(27)12-18)13-24-9-5-6-17(14-24)26-15-19(22-23-26)21(28)25-10-3-2-4-11-25/h7-8,12,15,17,27H,2-6,9-11,13-14H2,1H3
InChIKey:
NNVHJQAHOMSYHP-UHFFFAOYSA-N

Cite this record

CBID:320802 http://www.chembase.cn/molecule-320802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-({3-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
IUPAC Traditional name
5-methoxy-2-({3-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)phenol
Synonyms
5-methoxy-2-({3-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)phenol

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 8.078979  H Acceptors
H Donor LogD (pH = 5.5) -0.5454687 
LogD (pH = 7.4) 1.1646757  Log P 1.6466525 
Molar Refractivity 122.2472 cm3 Polarizability 42.086967 Å3
Polar Surface Area 83.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.47  LOG S -3.64 
Polar Surface Area 83.72 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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