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3-methoxy-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol
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ChemBase ID:
410200
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Molecular Formular:
C22H28N2O2
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Molecular Mass:
352.46992
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Monoisotopic Mass:
352.21507815
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SMILES and InChIs
SMILES:
N1(C2Cc3c(CC2)cccc3)CCN(Cc2c(cc(cc2)O)OC)CC1
Canonical SMILES:
COc1cc(O)ccc1CN1CCN(CC1)C1CCc2c(C1)cccc2
InChI:
InChI=1S/C22H28N2O2/c1-26-22-15-21(25)9-7-19(22)16-23-10-12-24(13-11-23)20-8-6-17-4-2-3-5-18(17)14-20/h2-5,7,9,15,20,25H,6,8,10-14,16H2,1H3
InChIKey:
VLLKNQGKDFWYOX-UHFFFAOYSA-N
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Cite this record
CBID:410200 http://www.chembase.cn/molecule-410200.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-methoxy-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol
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IUPAC Traditional name
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3-methoxy-4-{[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methyl}phenol
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Synonyms
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3-methoxy-4-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]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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9.542274
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.79319113
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LogD (pH = 7.4)
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2.4764476
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Log P
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3.52216
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Molar Refractivity
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106.0433 cm3
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Polarizability
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41.0744 Å3
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Polar Surface Area
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35.94 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.79
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LOG S
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-2.56
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Polar Surface Area
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35.94 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent