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1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
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ChemBase ID:
340744
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Molecular Formular:
C18H25N5O3
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Molecular Mass:
359.4228
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Monoisotopic Mass:
359.19573969
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCc2ncccc2)CNCC1)C(=O)CCN1C(=O)CCC1
Canonical SMILES:
O=C(C1CNCCN1C(=O)CCN1CCCC1=O)NCc1ccccn1
InChI:
InChI=1S/C18H25N5O3/c24-16-5-3-9-22(16)10-6-17(25)23-11-8-19-13-15(23)18(26)21-12-14-4-1-2-7-20-14/h1-2,4,7,15,19H,3,5-6,8-13H2,(H,21,26)
InChIKey:
BYXGXSZZKXWZKU-UHFFFAOYSA-N
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Cite this record
CBID:340744 http://www.chembase.cn/molecule-340744.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
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IUPAC Traditional name
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1-[3-(2-oxopyrrolidin-1-yl)propanoyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
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Synonyms
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1-[3-(2-oxo-1-pyrrolidinyl)propanoyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide
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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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13.478606
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-3.4323123
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LogD (pH = 7.4)
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-2.0084176
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Log P
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-1.8415104
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Molar Refractivity
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94.7919 cm3
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Polarizability
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37.10451 Å3
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Polar Surface Area
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94.64 Å2
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Rotatable Bonds
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6
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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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2
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Log P
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-1.42
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LOG S
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-0.62
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Polar Surface Area
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94.64 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent