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1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
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ChemBase ID:
450118
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Molecular Formular:
C19H28N4O3
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Molecular Mass:
360.45062
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Monoisotopic Mass:
360.21614078
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(N2CC(C(=O)NCc3nocc3)CCC2)CC1)C1CC1
Canonical SMILES:
O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NCc1nocc1
InChI:
InChI=1S/C19H28N4O3/c24-18(20-12-16-7-11-26-21-16)15-2-1-8-23(13-15)17-5-9-22(10-6-17)19(25)14-3-4-14/h7,11,14-15,17H,1-6,8-10,12-13H2,(H,20,24)
InChIKey:
IMTFLCBQNBSLOP-UHFFFAOYSA-N
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Cite this record
CBID:450118 http://www.chembase.cn/molecule-450118.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
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IUPAC Traditional name
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1-(1-cyclopropanecarbonylpiperidin-4-yl)-N-(1,2-oxazol-3-ylmethyl)piperidine-3-carboxamide
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Synonyms
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1'-(cyclopropylcarbonyl)-N-(isoxazol-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide
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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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13.653559
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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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-3.32276
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LogD (pH = 7.4)
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-1.9755086
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Log P
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0.03990812
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Molar Refractivity
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97.5888 cm3
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Polarizability
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37.57007 Å3
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Polar Surface Area
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78.68 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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-0.39
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LOG S
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-2.81
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Polar Surface Area
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78.68 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent