Molecule
ID:983580
General Information
Molecular Formula
C₁₉H₂₄N₄O
Molecular Mass
324.42006397247314
Exact Mass
324.1950101852417
Charge
0
InChI
InChI=1/C19H24N4O/c1-2-10-23-11-7-17(8-12-23)22-19(24)21-14-15-5-6-18-16(13-15)4-3-9-20-18/h2-6,9,13,17H,1,7-8,10-12,14H2,(H2,21,22,24)
InChIKey
YZICXJYFNSWAHM-UHFFFAOYNA-N
Canonic Smiles
C=CCN1CCC(CC1)NC(=O)NCc3ccc2ncccc2c3
Isomeric Smiles
C=CCN1CCC(NC(=O)NCc2ccc3ncccc3c2)CC1
Calculated Properties
Provided by Enamine
CLogP
1.94
H Donor
2
Polar Surface Area
57.26
Rotatable Bonds
5
JChem
Log P
1.72
LogD (pH = 7.4)
0.86
LogD (pH = 5.5)
-0.95
Rotatable Bonds
5
H Donor
2
H Acceptors
3
Polar Surface Area
57.26
Molar Refractivity
96
Polarizability
36.88
Acid pKa
15.12
Lipinski's Rule of Five
true
LOG S
-3.13
Data Source
Commercial Catalog
Names and Identifiers
IUPAC Traditional name
3-[1-(prop-2-en-1-yl)piperidin-4-yl]-1-(quinolin-6-ylmethyl)urea
IUPAC name
3-[1-(prop-2-en-1-yl)piperidin-4-yl]-1-[(quinolin-6-yl)methyl]urea
Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity