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N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
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ChemBase ID:
420183
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Molecular Formular:
C21H31N5O2
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Molecular Mass:
385.50314
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Monoisotopic Mass:
385.24777526
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SMILES and InChIs
SMILES:
C(=O)(Cn1ncnc1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
Canonical SMILES:
CCN(C(=O)Cn1cncn1)CC1CCCN(C1)CCc1cccc(c1)OC
InChI:
InChI=1S/C21H31N5O2/c1-3-25(21(27)15-26-17-22-16-23-26)14-19-7-5-10-24(13-19)11-9-18-6-4-8-20(12-18)28-2/h4,6,8,12,16-17,19H,3,5,7,9-11,13-15H2,1-2H3
InChIKey:
DYFITAORLABQNF-UHFFFAOYSA-N
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Cite this record
CBID:420183 http://www.chembase.cn/molecule-420183.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
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IUPAC Traditional name
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N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-(1,2,4-triazol-1-yl)acetamide
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Synonyms
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N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-1.5733347
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LogD (pH = 7.4)
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0.064212196
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Log P
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1.5742136
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Molar Refractivity
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122.5854 cm3
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Polarizability
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42.394524 Å3
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Polar Surface Area
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63.49 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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2.33
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LOG S
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-1.71
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Polar Surface Area
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63.49 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent