(1R,5S)-6-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

• ChemBase ID: 665977
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: N1(C(=O)c2ccc(OC3CCN(Cc4ncccc4)CC3)cc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C25H31N3O2/c29-25(28-17-19-4-3-6-22(28)16-19)20-7-9-23(10-8-20)30-24-11-14-27(15-12-24)18-21-5-1-2-13-26-21/h1-2,5,7-10,13,19,22,24H,3-4,6,11-12,14-18H2/t19-,22+/m1/s1
• InChIKey: OMYMNLJNSKIJRT-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-(4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-6-(4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzoyl)-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.313164
• LogD (pH = 7.4): 2.777851
• Log P: 2.9747875
• Molar Refractivity: 117.9308 cm^3
• Polarizability: 45.811108 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.68
• LOG S: -3.99
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5