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2-[3-({5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-ol
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ChemBase ID:
460303
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Molecular Formular:
C24H29N3O2
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Molecular Mass:
391.50596
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Monoisotopic Mass:
391.22597718
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SMILES and InChIs
SMILES:
n1(c(c(nc1)c1ccccc1)/C(=C/c1occc1)/C)CC1CN(CCC1)CCO
Canonical SMILES:
OCCN1CCCC(C1)Cn1cnc(c1/C(=C/c1ccco1)/C)c1ccccc1
InChI:
InChI=1S/C24H29N3O2/c1-19(15-22-10-6-14-29-22)24-23(21-8-3-2-4-9-21)25-18-27(24)17-20-7-5-11-26(16-20)12-13-28/h2-4,6,8-10,14-15,18,20,28H,5,7,11-13,16-17H2,1H3/b19-15+
InChIKey:
VOXIEGMQCJBAOX-XDJHFCHBSA-N
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Cite this record
CBID:460303 http://www.chembase.cn/molecule-460303.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[3-({5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenyl-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethan-1-ol
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IUPAC Traditional name
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2-[3-({5-[(1E)-1-(furan-2-yl)prop-1-en-2-yl]-4-phenylimidazol-1-yl}methyl)piperidin-1-yl]ethanol
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Synonyms
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2-[3-({5-[(E)-2-(2-furyl)-1-methylvinyl]-4-phenyl-1H-imidazol-1-yl}methyl)piperidin-1-yl]ethanol
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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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15.59324
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.07972488
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LogD (pH = 7.4)
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1.6710085
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Log P
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3.5698726
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Molar Refractivity
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117.1415 cm3
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Polarizability
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46.090046 Å3
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Polar Surface Area
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54.43 Å2
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Rotatable Bonds
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7
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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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3.92
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LOG S
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-4.4
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Polar Surface Area
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54.43 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent