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4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid
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ChemBase ID:
323204
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Molecular Formular:
C20H25N3O3
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Molecular Mass:
355.4308
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Monoisotopic Mass:
355.18959168
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SMILES and InChIs
SMILES:
c1(c([nH]nc1C)C)CCC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1c(C)n[nH]c1C
InChI:
InChI=1S/C20H25N3O3/c1-13-18(14(2)22-21-13)9-10-19(24)23-11-3-4-17(12-23)15-5-7-16(8-6-15)20(25)26/h5-8,17H,3-4,9-12H2,1-2H3,(H,21,22)(H,25,26)
InChIKey:
VMEQRFYVPUYJTM-UHFFFAOYSA-N
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Cite this record
CBID:323204 http://www.chembase.cn/molecule-323204.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid
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IUPAC Traditional name
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4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid
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Synonyms
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4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]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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4.1517134
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.8896107
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LogD (pH = 7.4)
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-0.78130776
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Log P
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1.9723969
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Molar Refractivity
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100.9756 cm3
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Polarizability
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37.798515 Å3
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Polar Surface Area
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86.29 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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2
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Log P
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3.21
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LOG S
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-4.53
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Polar Surface Area
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86.29 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