1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase ID: 847692
• Molecular Formular: C20H25F3N4O2
• Molecular Mass: 410.4333096
• Monoisotopic Mass: 410.19296072
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCC(F)(F)F)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)NCC(F)(F)F
• InChI: InChI=1S/C20H25F3N4O2/c21-20(22,23)13-24-18(28)14-4-3-9-27(12-14)15-7-10-26(11-8-15)19-25-16-5-1-2-6-17(16)29-19/h1-2,5-6,14-15H,3-4,7-13H2,(H,24,28)
• InChIKey: UBKMIUNJMPLJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.983959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5752204
• LogD (pH = 7.4): 0.86905056
• Log P: 2.2853932
• Molar Refractivity: 102.473 cm^3
• Polarizability: 39.396217 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -4.99
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4