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

• ChemBase ID: 350544
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)NCC(=C)C)CC2)CC1
• Canonical SMILES: CC(=C)CNC(=O)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-16(2)15-23-21(27)17-7-11-25(12-8-17)18-9-13-26(14-10-18)22-24-19-5-3-4-6-20(19)28-22/h3-6,17-18H,1,7-15H2,2H3,(H,23,27)
• InChIKey: ZYUONUFLLFDXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.722161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6013824
• LogD (pH = 7.4): 0.9883891
• Log P: 2.6034205
• Molar Refractivity: 110.6216 cm^3
• Polarizability: 43.623417 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: 1.89
• LOG S: -4.66
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5