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N-(1-methyl-1H-pyrazol-4-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
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ChemBase ID:
370684
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Molecular Formular:
C21H34N6O2
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Molecular Mass:
402.53366
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Monoisotopic Mass:
402.27432436
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SMILES and InChIs
SMILES:
C(=O)(C1CN(C2CCN(CC(=O)Nc3cn(nc3)C)CC2)CCC1)N1CCCC1
Canonical SMILES:
O=C(Nc1cnn(c1)C)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
InChI:
InChI=1S/C21H34N6O2/c1-24-15-18(13-22-24)23-20(28)16-25-11-6-19(7-12-25)27-10-4-5-17(14-27)21(29)26-8-2-3-9-26/h13,15,17,19H,2-12,14,16H2,1H3,(H,23,28)
InChIKey:
POEYESKBEYBVED-UHFFFAOYSA-N
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Cite this record
CBID:370684 http://www.chembase.cn/molecule-370684.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-methyl-1H-pyrazol-4-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
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IUPAC Traditional name
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N-(1-methylpyrazol-4-yl)-2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}acetamide
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Synonyms
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N-(1-methyl-1H-pyrazol-4-yl)-2-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]acetamide
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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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11.454765
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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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-3.783569
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LogD (pH = 7.4)
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-2.8103395
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Log P
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-0.34732908
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Molar Refractivity
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126.089 cm3
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Polarizability
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43.491497 Å3
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Polar Surface Area
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73.71 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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5
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H Donor
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1
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Log P
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1.03
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LOG S
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-3.01
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Polar Surface Area
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73.71 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