3-tert-butyl-1-{4-[4-(piperidine-1-carbonyl)phenyl]phenyl}urea

• ChemBase ID: 362926
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C(=O)(N1CCCCC1)c1ccc(c2ccc(NC(=O)NC(C)(C)C)cc2)cc1
• Canonical SMILES: O=C(NC(C)(C)C)Nc1ccc(cc1)c1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29N3O2/c1-23(2,3)25-22(28)24-20-13-11-18(12-14-20)17-7-9-19(10-8-17)21(27)26-15-5-4-6-16-26/h7-14H,4-6,15-16H2,1-3H3,(H2,24,25,28)
• InChIKey: XYDFGMMPDFDGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-{4-[4-(piperidine-1-carbonyl)phenyl]phenyl}urea
• IUPAC Traditional name: 3-tert-butyl-1-{4-[4-(piperidine-1-carbonyl)phenyl]phenyl}urea
• Synonyms: N-(tert-butyl)-N'-[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.489505
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9506302
• LogD (pH = 7.4): 3.95063
• Log P: 3.9506302
• Molar Refractivity: 114.45 cm^3
• Polarizability: 44.140038 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.51
• LOG S: -4.96
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4