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1-(furan-2-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
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ChemBase ID:
341340
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Molecular Formular:
C16H23N5O2
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Molecular Mass:
317.38612
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Monoisotopic Mass:
317.185175
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SMILES and InChIs
SMILES:
c1(nc([nH]n1)C)C(NC(=O)C1CCN(Cc2occc2)CC1)C
Canonical SMILES:
O=C(C1CCN(CC1)Cc1ccco1)NC(c1n[nH]c(n1)C)C
InChI:
InChI=1S/C16H23N5O2/c1-11(15-18-12(2)19-20-15)17-16(22)13-5-7-21(8-6-13)10-14-4-3-9-23-14/h3-4,9,11,13H,5-8,10H2,1-2H3,(H,17,22)(H,18,19,20)
InChIKey:
ORJPBMYNMIHPMJ-UHFFFAOYSA-N
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Cite this record
CBID:341340 http://www.chembase.cn/molecule-341340.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(furan-2-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
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IUPAC Traditional name
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1-(furan-2-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidine-4-carboxamide
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Synonyms
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1-(2-furylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidine-4-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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9.103411
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.6964533
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LogD (pH = 7.4)
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0.085536525
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Log P
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0.69881266
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Molar Refractivity
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88.0118 cm3
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Polarizability
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33.080147 Å3
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Polar Surface Area
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87.05 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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2
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Log P
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-0.07
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LOG S
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-2.77
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Polar Surface Area
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87.05 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