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4-(2,3-dihydro-1H-inden-5-yloxy)-1-(2-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
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ChemBase ID:
360244
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Molecular Formular:
C20H23N3O3
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Molecular Mass:
353.41492
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Monoisotopic Mass:
353.17394161
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SMILES and InChIs
SMILES:
n1c(N2CCC(C(=O)O)(Oc3cc4c(cc3)CCC4)CC2)ccnc1C
Canonical SMILES:
Cc1nccc(n1)N1CCC(CC1)(Oc1ccc2c(c1)CCC2)C(=O)O
InChI:
InChI=1S/C20H23N3O3/c1-14-21-10-7-18(22-14)23-11-8-20(9-12-23,19(24)25)26-17-6-5-15-3-2-4-16(15)13-17/h5-7,10,13H,2-4,8-9,11-12H2,1H3,(H,24,25)
InChIKey:
SEEFHPJPGBFYAH-UHFFFAOYSA-N
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Cite this record
CBID:360244 http://www.chembase.cn/molecule-360244.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(2,3-dihydro-1H-inden-5-yloxy)-1-(2-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
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IUPAC Traditional name
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4-(2,3-dihydro-1H-inden-5-yloxy)-1-(2-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
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Synonyms
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4-(2,3-dihydro-1H-inden-5-yloxy)-1-(2-methylpyrimidin-4-yl)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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3.5557163
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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1.5436224
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LogD (pH = 7.4)
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0.5878914
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Log P
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1.5879277
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Molar Refractivity
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99.0786 cm3
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Polarizability
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37.19672 Å3
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Polar Surface Area
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75.55 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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2.93
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LOG S
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-3.88
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Polar Surface Area
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75.55 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