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3-{1-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperidin-3-yl}propanamide
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ChemBase ID:
470733
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Molecular Formular:
C21H24N6O
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Molecular Mass:
376.45486
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Monoisotopic Mass:
376.20115942
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SMILES and InChIs
SMILES:
c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1CC(CCC(=O)N)CCC1
Canonical SMILES:
NC(=O)CCC1CCCN(C1)c1nnnn1c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C21H24N6O/c22-20(28)13-8-16-5-4-14-26(15-16)21-23-24-25-27(21)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-3,6-7,9-12,16H,4-5,8,13-15H2,(H2,22,28)
InChIKey:
HEWQOUACSDSFIK-UHFFFAOYSA-N
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Cite this record
CBID:470733 http://www.chembase.cn/molecule-470733.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{1-[1-(4-phenylphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperidin-3-yl}propanamide
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IUPAC Traditional name
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3-{1-[1-(4-phenylphenyl)-1,2,3,4-tetrazol-5-yl]piperidin-3-yl}propanamide
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Synonyms
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3-{1-[1-(4-biphenylyl)-1H-tetrazol-5-yl]-3-piperidinyl}propanamide
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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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15.857786
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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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LogD (pH = 5.5)
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3.427481
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LogD (pH = 7.4)
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3.4274812
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Log P
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3.4274812
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Molar Refractivity
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111.3342 cm3
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Polarizability
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42.955273 Å3
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Polar Surface Area
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89.93 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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2.38
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LOG S
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-3.98
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Polar Surface Area
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89.93 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