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3-methoxy-4-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol
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ChemBase ID:
323493
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Molecular Formular:
C29H30N4O2
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Molecular Mass:
466.5741
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Monoisotopic Mass:
466.23687622
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SMILES and InChIs
SMILES:
n1c(c(c2c(C)cccc2)cnc1c1ccncc1)C1CN(Cc2c(cc(cc2)O)OC)CCC1
Canonical SMILES:
COc1cc(O)ccc1CN1CCCC(C1)c1nc(ncc1c1ccccc1C)c1ccncc1
InChI:
InChI=1S/C29H30N4O2/c1-20-6-3-4-8-25(20)26-17-31-29(21-11-13-30-14-12-21)32-28(26)23-7-5-15-33(19-23)18-22-9-10-24(34)16-27(22)35-2/h3-4,6,8-14,16-17,23,34H,5,7,15,18-19H2,1-2H3
InChIKey:
UOZVQXDYNJGHDE-UHFFFAOYSA-N
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Cite this record
CBID:323493 http://www.chembase.cn/molecule-323493.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-methoxy-4-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol
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IUPAC Traditional name
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3-methoxy-4-({3-[5-(2-methylphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}methyl)phenol
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Synonyms
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3-methoxy-4-({3-[5-(2-methylphenyl)-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.5333805
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.2439704
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LogD (pH = 7.4)
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3.9801269
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Log P
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5.0150614
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Molar Refractivity
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149.3744 cm3
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Polarizability
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55.182007 Å3
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Polar Surface Area
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71.37 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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H Acceptors
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6
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H Donor
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1
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Log P
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4.2
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LOG S
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-5.71
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Polar Surface Area
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71.37 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent