N-[3-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide

• ChemBase ID: 661423
• Molecular Formular: C25H26F3N3O2
• Molecular Mass: 457.4880496
• Monoisotopic Mass: 457.19771175
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(CC3)NCCc3occc3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCCc1ccco1
• InChI: InChI=1S/C25H26F3N3O2/c26-25(27,28)19-5-1-4-18(16-19)24(32)30-21-6-2-7-22(17-21)31-13-10-20(11-14-31)29-12-9-23-8-3-15-33-23/h1-8,15-17,20,29H,9-14H2,(H,30,32)
• InChIKey: DDFXDTDBXNVUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[3-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-3-(trifluoromethyl)benzamide
• Synonyms: N-[3-(4-{[2-(2-furyl)ethyl]amino}-1-piperidinyl)phenyl]-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3377492
• LogD (pH = 7.4): 2.2638113
• Log P: 4.5394607
• Molar Refractivity: 124.0191 cm^3
• Polarizability: 45.132294 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.68
• LOG S: -6.69
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 7