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3-[(2,4-difluorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-3-carboxylic acid
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ChemBase ID:
323054
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Molecular Formular:
C19H21F2N3O2
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Molecular Mass:
361.3857464
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Monoisotopic Mass:
361.16018337
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SMILES and InChIs
SMILES:
C1(C(=O)O)(CN(c2cc(ncn2)CC)CCC1)Cc1c(cc(cc1)F)F
Canonical SMILES:
CCc1ncnc(c1)N1CCCC(C1)(Cc1ccc(cc1F)F)C(=O)O
InChI:
InChI=1S/C19H21F2N3O2/c1-2-15-9-17(23-12-22-15)24-7-3-6-19(11-24,18(25)26)10-13-4-5-14(20)8-16(13)21/h4-5,8-9,12H,2-3,6-7,10-11H2,1H3,(H,25,26)
InChIKey:
YYIYIOLCKCDEEZ-UHFFFAOYSA-N
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Cite this record
CBID:323054 http://www.chembase.cn/molecule-323054.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(2,4-difluorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-3-carboxylic acid
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IUPAC Traditional name
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3-[(2,4-difluorophenyl)methyl]-1-(6-ethylpyrimidin-4-yl)piperidine-3-carboxylic acid
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Synonyms
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3-(2,4-difluorobenzyl)-1-(6-ethylpyrimidin-4-yl)piperidine-3-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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3.940174
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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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2.3768733
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LogD (pH = 7.4)
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1.1364179
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Log P
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2.4769511
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Molar Refractivity
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94.5405 cm3
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Polarizability
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34.965797 Å3
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Polar Surface Area
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66.32 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.31
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LOG S
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-4.27
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Polar Surface Area
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66.32 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent