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(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
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ChemBase ID:
398849
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Molecular Formular:
C22H31N3O2
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Molecular Mass:
369.50044
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Monoisotopic Mass:
369.24162725
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SMILES and InChIs
SMILES:
c1(n(ccn1)C)C(C1CCN(Cc2cc(OC3CCCC3)ccc2)CC1)O
Canonical SMILES:
OC(c1nccn1C)C1CCN(CC1)Cc1cccc(c1)OC1CCCC1
InChI:
InChI=1S/C22H31N3O2/c1-24-14-11-23-22(24)21(26)18-9-12-25(13-10-18)16-17-5-4-8-20(15-17)27-19-6-2-3-7-19/h4-5,8,11,14-15,18-19,21,26H,2-3,6-7,9-10,12-13,16H2,1H3
InChIKey:
ONRCULIFUTTZLG-UHFFFAOYSA-N
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Cite this record
CBID:398849 http://www.chembase.cn/molecule-398849.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
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IUPAC Traditional name
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(1-{[3-(cyclopentyloxy)phenyl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
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Synonyms
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{1-[3-(cyclopentyloxy)benzyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
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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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13.328711
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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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0.050307207
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LogD (pH = 7.4)
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2.075145
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Log P
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3.0051355
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Molar Refractivity
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107.5558 cm3
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Polarizability
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41.955555 Å3
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Polar Surface Area
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50.52 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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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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2.94
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LOG S
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-3.4
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Polar Surface Area
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50.52 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent