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

• ChemBase ID: 823923
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCc3occc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2)NCc1ccco1
• InChI: InChI=1S/C23H28N4O3/c28-22(24-15-19-6-4-14-29-19)17-5-3-11-27(16-17)18-9-12-26(13-10-18)23-25-20-7-1-2-8-21(20)30-23/h1-2,4,6-8,14,17-18H,3,5,9-13,15-16H2,(H,24,28)
• InChIKey: UFVCLZLCMWWMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.428873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7223769
• LogD (pH = 7.4): 0.762857
• Log P: 2.5694368
• Molar Refractivity: 114.0264 cm^3
• Polarizability: 44.789886 Å^3
• Polar Surface Area: 74.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.99
• LOG S: -4.44
• Polar Surface Area: 74.75 Å^2
• Rotatable Bonds: 5