3-[3-(piperidine-1-carbonyl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea

• ChemBase ID: 354607
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCCCNc2cnccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCCNc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c27-20(26-13-2-1-3-14-26)17-7-4-8-18(15-17)25-21(28)24-12-6-11-23-19-9-5-10-22-16-19/h4-5,7-10,15-16,23H,1-3,6,11-14H2,(H2,24,25,28)
• InChIKey: STUNOPLRCSSBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(piperidine-1-carbonyl)phenyl]-1-{3-[(pyridin-3-yl)amino]propyl}urea
• IUPAC Traditional name: 3-[3-(piperidine-1-carbonyl)phenyl]-1-[3-(pyridin-3-ylamino)propyl]urea
• Synonyms: N-[3-(piperidin-1-ylcarbonyl)phenyl]-N'-[3-(pyridin-3-ylamino)propyl]urea

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.21668
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0570345
• LogD (pH = 7.4): 1.3598421
• Log P: 1.3662316
• Molar Refractivity: 112.4995 cm^3
• Polarizability: 41.17712 Å^3
• Polar Surface Area: 86.36 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 3
• Log P: 0.42
• LOG S: -2.34
• Polar Surface Area: 86.36 Å^2