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(3S,5R)-1-[2-(2,5-dimethylphenyl)acetyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
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ChemBase ID:
510268
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Molecular Formular:
C21H28N2O5
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Molecular Mass:
388.45742
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Monoisotopic Mass:
388.19982201
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SMILES and InChIs
SMILES:
[C@H]1(C(=O)N2CCOCC2)CN(C(=O)Cc2c(ccc(c2)C)C)C[C@H](C1)C(=O)O
Canonical SMILES:
Cc1ccc(c(c1)CC(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCOCC1)C(=O)O)C
InChI:
InChI=1S/C21H28N2O5/c1-14-3-4-15(2)16(9-14)11-19(24)23-12-17(10-18(13-23)21(26)27)20(25)22-5-7-28-8-6-22/h3-4,9,17-18H,5-8,10-13H2,1-2H3,(H,26,27)/t17-,18+/m1/s1
InChIKey:
FQOXKINTEZUJIV-MSOLQXFVSA-N
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Cite this record
CBID:510268 http://www.chembase.cn/molecule-510268.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,5R)-1-[2-(2,5-dimethylphenyl)acetyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,5R)-1-[2-(2,5-dimethylphenyl)acetyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
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Synonyms
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(3S*,5R*)-1-[(2,5-dimethylphenyl)acetyl]-5-(4-morpholinylcarbonyl)-3-piperidinecarboxylic 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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4.2703705
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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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0.055493567
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LogD (pH = 7.4)
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-1.6765434
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Log P
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1.3078256
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Molar Refractivity
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104.0675 cm3
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Polarizability
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40.00974 Å3
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Polar Surface Area
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87.15 Å2
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Rotatable Bonds
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4
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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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1.69
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LOG S
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-3.48
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Polar Surface Area
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87.15 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