1-{2-[(4-methylpyridin-2-yl)amino]ethyl}-3-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 698687
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCCNc2nccc(c2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-8-9-22-19(14-16)23-10-11-24-21(28)25-18-7-5-6-17(15-18)20(27)26-12-3-2-4-13-26/h5-9,14-15H,2-4,10-13H2,1H3,(H,22,23)(H2,24,25,28)
• InChIKey: WWQOSWCHAJPJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methylpyridin-2-yl)amino]ethyl}-3-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 1-{2-[(4-methylpyridin-2-yl)amino]ethyl}-3-[3-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.209474
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0572883
• LogD (pH = 7.4): 2.1201453
• Log P: 2.4141507
• Molar Refractivity: 112.9888 cm^3
• Polarizability: 41.099506 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.99
• LOG S: -3.68
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 6