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4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(pyridin-3-ylmethyl)benzamide
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ChemBase ID:
370060
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Molecular Formular:
C22H25N3O3
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Molecular Mass:
379.4522
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Monoisotopic Mass:
379.18959168
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2cnccc2)cc1)C1CC1
Canonical SMILES:
O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cccnc1)C1CC1
InChI:
InChI=1S/C22H25N3O3/c26-21(24-15-16-2-1-11-23-14-16)17-5-7-19(8-6-17)28-20-9-12-25(13-10-20)22(27)18-3-4-18/h1-2,5-8,11,14,18,20H,3-4,9-10,12-13,15H2,(H,24,26)
InChIKey:
KWOPPMNHLALXIT-UHFFFAOYSA-N
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Cite this record
CBID:370060 http://www.chembase.cn/molecule-370060.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(pyridin-3-ylmethyl)benzamide
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IUPAC Traditional name
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4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(pyridin-3-ylmethyl)benzamide
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Synonyms
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4-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-(pyridin-3-ylmethyl)benzamide
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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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14.965419
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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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1.3576596
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LogD (pH = 7.4)
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1.4291747
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Log P
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1.4301883
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Molar Refractivity
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106.0735 cm3
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Polarizability
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40.699493 Å3
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Polar Surface Area
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71.53 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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1.77
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LOG S
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-2.18
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Polar Surface Area
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71.53 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