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

• ChemBase ID: 674829
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CC(C(=O)NCC(=C)C)CCC2)CC1
• Canonical SMILES: CC(=C)CNC(=O)C1CCCN(C1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C22H30N4O2/c1-16(2)14-23-21(27)17-6-5-11-26(15-17)18-9-12-25(13-10-18)22-24-19-7-3-4-8-20(19)28-22/h3-4,7-8,17-18H,1,5-6,9-15H2,2H3,(H,23,27)
• InChIKey: GBFSMBWVGVPCJV-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-3-carboxamide
• IUPAC Traditional name: 1-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N-(2-methylprop-2-en-1-yl)piperidine-3-carboxamide
• Synonyms: 1'-(1,3-benzoxazol-2-yl)-N-(2-methyl-2-propen-1-yl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.56976736
• LogD (pH = 7.4): 0.8514487
• Log P: 2.7593281
• Molar Refractivity: 110.4676 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: 3.06
• LOG S: -4.66
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 5