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2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
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ChemBase ID:
323243
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Molecular Formular:
C25H26N4O3
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Molecular Mass:
430.49894
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Monoisotopic Mass:
430.20049071
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SMILES and InChIs
SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1cnccc1)Cc1cc(Oc2ccccc2)ccc1
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1cccnc1
InChI:
InChI=1S/C25H26N4O3/c30-24(28-17-20-7-5-11-26-16-20)15-23-25(31)27-12-13-29(23)18-19-6-4-10-22(14-19)32-21-8-2-1-3-9-21/h1-11,14,16,23H,12-13,15,17-18H2,(H,27,31)(H,28,30)
InChIKey:
YBAIPSKPTCQKCU-UHFFFAOYSA-N
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Cite this record
CBID:323243 http://www.chembase.cn/molecule-323243.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
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IUPAC Traditional name
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2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyridin-3-ylmethyl)acetamide
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Synonyms
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2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-(3-pyridinylmethyl)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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13.549578
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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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1.2433195
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LogD (pH = 7.4)
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1.9674009
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Log P
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1.988608
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Molar Refractivity
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121.3799 cm3
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Polarizability
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47.291386 Å3
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Polar Surface Area
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83.56 Å2
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Rotatable Bonds
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8
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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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3.42
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LOG S
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-3.3
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Polar Surface Area
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83.56 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent