1-(3-phenylpropyl)-3-[3-(piperidine-1-carbonyl)phenyl]urea

• ChemBase ID: 704291
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCCCc2ccccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)N1CCCCC1)NCCCc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-21(25-15-5-2-6-16-25)19-12-7-13-20(17-19)24-22(27)23-14-8-11-18-9-3-1-4-10-18/h1,3-4,7,9-10,12-13,17H,2,5-6,8,11,14-16H2,(H2,23,24,27)
• InChIKey: NDQWUOZZNPMKFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-3-[3-(piperidine-1-carbonyl)phenyl]urea
• IUPAC Traditional name: 1-(3-phenylpropyl)-3-[3-(piperidine-1-carbonyl)phenyl]urea
• Synonyms: N-(3-phenylpropyl)-N'-[3-(piperidin-1-ylcarbonyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.707148
• LogD (pH = 7.4): 3.7071476
• Log P: 3.7071483
• Molar Refractivity: 109.4768 cm^3
• Polarizability: 40.929466 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.3
• LOG S: -4.68
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6