1-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide

• ChemBase ID: 776251
• Molecular Formular: C18H19F3N2O3
• Molecular Mass: 368.3502696
• Monoisotopic Mass: 368.13477714
• SMILES: C1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O3/c19-18(20,21)13-5-1-3-11(9-13)14(24)12-4-2-8-23(10-12)16(26)17(6-7-17)15(22)25/h1,3,5,9,12H,2,4,6-8,10H2,(H2,22,25)
• InChIKey: KSUJIRZSJDCENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}cyclopropane-1-carboxamide
• Synonyms: 1-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}carbonyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.497852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.99873
• LogD (pH = 7.4): 1.99873
• Log P: 1.99873
• Molar Refractivity: 87.7176 cm^3
• Polarizability: 32.803913 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.24
• LOG S: -2.94
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 4