(2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)urea

• ChemBase ID: 477759
• Molecular Formular: C16H20F3N3O2
• Molecular Mass: 343.3441096
• Monoisotopic Mass: 343.15076156
• SMILES: C(c1cc(C(=O)C2CN(CCNC(=O)N)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)NCCN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)13-5-1-3-11(9-13)14(23)12-4-2-7-22(10-12)8-6-21-15(20)24/h1,3,5,9,12H,2,4,6-8,10H2,(H3,20,21,24)
• InChIKey: YOENFJKXOORTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)urea
• IUPAC Traditional name: 2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethylurea
• Synonyms: N-(2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.908176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08976093
• LogD (pH = 7.4): 1.4712516
• Log P: 1.7395923
• Molar Refractivity: 84.0771 cm^3
• Polarizability: 31.236795 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.51
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5