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ethyl 1-[3-(2-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
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ChemBase ID:
370664
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Molecular Formular:
C23H25N5O4
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Molecular Mass:
435.4757
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Monoisotopic Mass:
435.19065431
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SMILES and InChIs
SMILES:
n1(nnnc1)c1cc(C(=O)N2CC(C(=O)OCC)CCC2)cc(c1)c1c(OC)cccc1
Canonical SMILES:
CCOC(=O)C1CCCN(C1)C(=O)c1cc(cc(c1)c1ccccc1OC)n1cnnn1
InChI:
InChI=1S/C23H25N5O4/c1-3-32-23(30)16-7-6-10-27(14-16)22(29)18-11-17(20-8-4-5-9-21(20)31-2)12-19(13-18)28-15-24-25-26-28/h4-5,8-9,11-13,15-16H,3,6-7,10,14H2,1-2H3
InChIKey:
ONEHGVJWJHKTAP-UHFFFAOYSA-N
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Cite this record
CBID:370664 http://www.chembase.cn/molecule-370664.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 1-[3-(2-methoxyphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
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IUPAC Traditional name
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ethyl 1-[3-(2-methoxyphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
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Synonyms
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ethyl 1-{[2'-methoxy-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-3-piperidinecarboxylate
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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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6
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H Donor
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0
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LogD (pH = 5.5)
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2.5299366
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LogD (pH = 7.4)
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2.5299368
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Log P
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2.5299368
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Molar Refractivity
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121.2097 cm3
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Polarizability
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46.725853 Å3
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Polar Surface Area
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99.44 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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8
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H Donor
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0
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Log P
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2.61
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LOG S
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-5.25
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Polar Surface Area
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99.44 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent