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1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
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ChemBase ID:
410222
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Molecular Formular:
C19H25NO5
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Molecular Mass:
347.4055
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Monoisotopic Mass:
347.17327291
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SMILES and InChIs
SMILES:
N1(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)CCC(C(=O)O)CC1
Canonical SMILES:
CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCC(CC1)C(=O)O
InChI:
InChI=1S/C19H25NO5/c1-3-25-17-6-4-15(12-13(17)2)16(21)5-7-18(22)20-10-8-14(9-11-20)19(23)24/h4,6,12,14H,3,5,7-11H2,1-2H3,(H,23,24)
InChIKey:
RRFKZECZGKNEOO-UHFFFAOYSA-N
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Cite this record
CBID:410222 http://www.chembase.cn/molecule-410222.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
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IUPAC Traditional name
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1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
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Synonyms
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1-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
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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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4.1372437
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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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0.40358466
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LogD (pH = 7.4)
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-1.2933252
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Log P
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1.7818344
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Molar Refractivity
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93.6046 cm3
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Polarizability
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35.94983 Å3
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Polar Surface Area
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83.91 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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5
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H Donor
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1
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Log P
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1.82
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LOG S
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-3.29
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Polar Surface Area
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83.91 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