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{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol

ChemBase ID: 510063
Molecular Formular: C22H27N5O
Molecular Mass: 377.48268
Monoisotopic Mass: 377.22156051
SMILES and InChIs

SMILES:
c1(c2nnc(N3CC(Cc4c(C)cccc4)(CO)CCC3)cc2)n(ccn1)C
Canonical SMILES:
OCC1(CCCN(C1)c1ccc(nn1)c1nccn1C)Cc1ccccc1C
InChI:
InChI=1S/C22H27N5O/c1-17-6-3-4-7-18(17)14-22(16-28)10-5-12-27(15-22)20-9-8-19(24-25-20)21-23-11-13-26(21)2/h3-4,6-9,11,13,28H,5,10,12,14-16H2,1-2H3
InChIKey:
DGQPABHPEOCQBR-UHFFFAOYSA-N

Cite this record

CBID:510063 http://www.chembase.cn/molecule-510063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
IUPAC Traditional name
{1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-[(2-methylphenyl)methyl]piperidin-3-yl}methanol
Synonyms
{3-(2-methylbenzyl)-1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]piperidin-3-yl}methanol

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 15.05968  H Acceptors
H Donor LogD (pH = 5.5) 3.396531 
LogD (pH = 7.4) 3.3984694  Log P 3.398494 
Molar Refractivity 123.6112 cm3 Polarizability 42.600258 Å3
Polar Surface Area 67.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.7  LOG S -4.26 
Polar Surface Area 67.07 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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