1-(1-cycloheptylpiperidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea

• ChemBase ID: 567609
• Molecular Formular: C20H28F3N3O
• Molecular Mass: 383.4510296
• Monoisotopic Mass: 383.21844719
• SMILES: C(c1c(NC(=O)NC2CN(C3CCCCCC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H28F3N3O/c21-20(22,23)17-11-5-6-12-18(17)25-19(27)24-15-8-7-13-26(14-15)16-9-3-1-2-4-10-16/h5-6,11-12,15-16H,1-4,7-10,13-14H2,(H2,24,25,27)
• InChIKey: IHMINOLINKNHKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-cycloheptylpiperidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 1-(1-cycloheptylpiperidin-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
• Synonyms: N-(1-cycloheptyl-3-piperidinyl)-N'-[2-(trifluoromethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.260958
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3299906
• LogD (pH = 7.4): 2.6390676
• Log P: 4.7069836
• Molar Refractivity: 101.3136 cm^3
• Polarizability: 37.676918 Å^3
• Polar Surface Area: 44.37 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: 4.93
• LOG S: -5.47
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3