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1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
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ChemBase ID:
370546
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Molecular Formular:
C19H23N3O3
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Molecular Mass:
341.40422
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Monoisotopic Mass:
341.17394161
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SMILES and InChIs
SMILES:
C(=O)(C1Cc2c(OC1)cccc2)N1CCC(CC1)(Cn1cncc1)O
Canonical SMILES:
O=C(C1COc2c(C1)cccc2)N1CCC(CC1)(O)Cn1cncc1
InChI:
InChI=1S/C19H23N3O3/c23-18(16-11-15-3-1-2-4-17(15)25-12-16)22-8-5-19(24,6-9-22)13-21-10-7-20-14-21/h1-4,7,10,14,16,24H,5-6,8-9,11-13H2
InChIKey:
MBAQPXCDVGZDII-UHFFFAOYSA-N
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Cite this record
CBID:370546 http://www.chembase.cn/molecule-370546.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
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IUPAC Traditional name
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1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
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Synonyms
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1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-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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14.25161
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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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-0.06241998
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LogD (pH = 7.4)
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0.40207106
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Log P
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0.46784842
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Molar Refractivity
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93.6877 cm3
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Polarizability
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36.130733 Å3
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Polar Surface Area
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67.59 Å2
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Rotatable Bonds
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3
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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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1.05
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LOG S
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-2.59
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Polar Surface Area
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67.59 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent