2-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-1-yl}piperidin-1-yl)-1,3-benzoxazole

• ChemBase ID: 864441
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(nc2c(o1)cccc2)N1CCC(N2CCC(C(=O)N3[C@@H]4C[C@@H](C3)CC4)CC2)CC1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)C1CCN(CC1)C1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H32N4O2/c29-23(28-16-17-5-6-20(28)15-17)18-7-11-26(12-8-18)19-9-13-27(14-10-19)24-25-21-3-1-2-4-22(21)30-24/h1-4,17-20H,5-16H2/t17-,20-/m0/s1
• InChIKey: ZDRQRSYEOCVKMQ-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-1-yl}piperidin-1-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]piperidin-1-yl}piperidin-1-yl)-1,3-benzoxazole
• Synonyms: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]-1'-(1,3-benzoxazol-2-yl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5176474
• LogD (pH = 7.4): 1.1010922
• Log P: 2.6540587
• Molar Refractivity: 116.6258 cm^3
• Polarizability: 46.086502 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.53
• LOG S: -3.49
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 3