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4-[(3-methylphenyl)sulfanyl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine
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ChemBase ID:
320054
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Molecular Formular:
C19H25N3OS
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Molecular Mass:
343.4863
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Monoisotopic Mass:
343.17183344
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SMILES and InChIs
SMILES:
c1(C(=O)N2CCC(Sc3cc(ccc3)C)CC2)[nH]nc(c1)CCC
Canonical SMILES:
CCCc1n[nH]c(c1)C(=O)N1CCC(CC1)Sc1cccc(c1)C
InChI:
InChI=1S/C19H25N3OS/c1-3-5-15-13-18(21-20-15)19(23)22-10-8-16(9-11-22)24-17-7-4-6-14(2)12-17/h4,6-7,12-13,16H,3,5,8-11H2,1-2H3,(H,20,21)
InChIKey:
GMANIXDLYNPALX-UHFFFAOYSA-N
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Cite this record
CBID:320054 http://www.chembase.cn/molecule-320054.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-[(3-methylphenyl)sulfanyl]-1-(3-propyl-1H-pyrazole-5-carbonyl)piperidine
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IUPAC Traditional name
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4-[(3-methylphenyl)sulfanyl]-1-(5-propyl-2H-pyrazole-3-carbonyl)piperidine
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Synonyms
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4-[(3-methylphenyl)thio]-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]piperidine
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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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9.769066
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.5157182
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LogD (pH = 7.4)
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3.5140543
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Log P
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3.5158632
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Molar Refractivity
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101.7336 cm3
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Polarizability
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38.302074 Å3
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Polar Surface Area
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48.99 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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2
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H Donor
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1
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Log P
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3.08
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LOG S
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-4.33
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Polar Surface Area
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48.99 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