1-[2-(piperidin-1-yl)ethyl]-3-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase ID: 561792
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C(=O)(Nc1c(CCc2ncccc2)cccc1)NCCN1CCCCC1
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)NCCN1CCCCC1
• InChI: InChI=1S/C21H28N4O/c26-21(23-14-17-25-15-6-1-7-16-25)24-20-10-3-2-8-18(20)11-12-19-9-4-5-13-22-19/h2-5,8-10,13H,1,6-7,11-12,14-17H2,(H2,23,24,26)
• InChIKey: NXDZULJGXUIYEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-1-yl)ethyl]-3-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC Traditional name: 1-[2-(piperidin-1-yl)ethyl]-3-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• Synonyms: N-(2-piperidin-1-ylethyl)-N'-[2-(2-pyridin-2-ylethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0483246
• LogD (pH = 7.4): 2.1308413
• Log P: 3.1627035
• Molar Refractivity: 106.413 cm^3
• Polarizability: 40.42243 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.51
• LOG S: -3.47
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7