(1S,4S)-2-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 851728
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C24H29N3O2/c28-24(27-16-18-4-7-21(27)15-18)19-5-8-22(9-6-19)29-23-10-13-26(14-11-23)17-20-3-1-2-12-25-20/h1-3,5-6,8-9,12,18,21,23H,4,7,10-11,13-17H2/t18-,21-/m0/s1
• InChIKey: GAOPLPGIGIUVLB-RXVVDRJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.57
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.12

JChem

• Molar Refractivity: 113.3298 cm^3
• Polarizability: 43.968117 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8685954
• LogD (pH = 7.4): 2.3332825
• Log P: 2.5302188