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3-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-3-yl}benzoic acid
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ChemBase ID:
340656
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Molecular Formular:
C22H25NO5
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Molecular Mass:
383.4376
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Monoisotopic Mass:
383.17327291
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SMILES and InChIs
SMILES:
N1(C(=O)Cc2cc(c(cc2)OC)OC)CC(c2cc(C(=O)O)ccc2)CCC1
Canonical SMILES:
COc1cc(ccc1OC)CC(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
InChI:
InChI=1S/C22H25NO5/c1-27-19-9-8-15(11-20(19)28-2)12-21(24)23-10-4-7-18(14-23)16-5-3-6-17(13-16)22(25)26/h3,5-6,8-9,11,13,18H,4,7,10,12,14H2,1-2H3,(H,25,26)
InChIKey:
KRXACTGOWKRGCX-UHFFFAOYSA-N
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Cite this record
CBID:340656 http://www.chembase.cn/molecule-340656.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-3-yl}benzoic acid
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IUPAC Traditional name
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3-{1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-3-yl}benzoic acid
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Synonyms
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3-{1-[(3,4-dimethoxyphenyl)acetyl]piperidin-3-yl}benzoic 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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4.040962
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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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1.4725897
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LogD (pH = 7.4)
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-0.19231917
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Log P
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2.942787
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Molar Refractivity
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105.8724 cm3
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Polarizability
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40.660122 Å3
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Polar Surface Area
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76.07 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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5
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H Donor
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1
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Log P
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3.41
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LOG S
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-4.91
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Polar Surface Area
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76.07 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