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N-cyclopropyl-2-(4-{[(2-fluoro-4-methoxyphenyl)carbamoyl]amino}piperidin-1-yl)acetamide
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ChemBase ID:
470600
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Molecular Formular:
C18H25FN4O3
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Molecular Mass:
364.4145032
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Monoisotopic Mass:
364.1910689
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SMILES and InChIs
SMILES:
C(=O)(Nc1c(cc(cc1)OC)F)NC1CCN(CC(=O)NC2CC2)CC1
Canonical SMILES:
COc1ccc(c(c1)F)NC(=O)NC1CCN(CC1)CC(=O)NC1CC1
InChI:
InChI=1S/C18H25FN4O3/c1-26-14-4-5-16(15(19)10-14)22-18(25)21-13-6-8-23(9-7-13)11-17(24)20-12-2-3-12/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,20,24)(H2,21,22,25)
InChIKey:
NWZONIKUVFCVDU-UHFFFAOYSA-N
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Cite this record
CBID:470600 http://www.chembase.cn/molecule-470600.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-cyclopropyl-2-(4-{[(2-fluoro-4-methoxyphenyl)carbamoyl]amino}piperidin-1-yl)acetamide
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IUPAC Traditional name
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N-cyclopropyl-2-(4-{[(2-fluoro-4-methoxyphenyl)carbamoyl]amino}piperidin-1-yl)acetamide
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Synonyms
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N-cyclopropyl-2-[4-({[(2-fluoro-4-methoxyphenyl)amino]carbonyl}amino)piperidin-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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11.735663
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-1.1870403
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LogD (pH = 7.4)
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0.27697363
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Log P
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0.47320482
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Molar Refractivity
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96.6398 cm3
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Polarizability
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36.447773 Å3
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Polar Surface Area
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82.7 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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4
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H Donor
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3
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Log P
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1.11
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LOG S
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-2.81
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Polar Surface Area
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82.7 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