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2-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)propan-2-ol
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ChemBase ID:
341308
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Molecular Formular:
C19H25NO2
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Molecular Mass:
299.4073
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Monoisotopic Mass:
299.18852905
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SMILES and InChIs
SMILES:
N1(CC(C(O)(C)C)CCC1)Cc1ccc(c2occc2)cc1
Canonical SMILES:
CC(C1CCCN(C1)Cc1ccc(cc1)c1ccco1)(O)C
InChI:
InChI=1S/C19H25NO2/c1-19(2,21)17-5-3-11-20(14-17)13-15-7-9-16(10-8-15)18-6-4-12-22-18/h4,6-10,12,17,21H,3,5,11,13-14H2,1-2H3
InChIKey:
YYQCAAMLAIGWCT-UHFFFAOYSA-N
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Cite this record
CBID:341308 http://www.chembase.cn/molecule-341308.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)propan-2-ol
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IUPAC Traditional name
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2-(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)propan-2-ol
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Synonyms
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2-{1-[4-(2-furyl)benzyl]piperidin-3-yl}propan-2-ol
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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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15.028803
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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-0.24053842
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LogD (pH = 7.4)
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1.0598363
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Log P
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3.1394835
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Molar Refractivity
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89.6283 cm3
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Polarizability
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36.17983 Å3
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Polar Surface Area
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36.61 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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3
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H Donor
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1
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Log P
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3.3
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LOG S
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-3.19
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Polar Surface Area
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36.61 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