(1S,4S)-2-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 476901
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C(C)C)c(cc2)OC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H32N2O3/c1-15(2)23-10-8-19(9-11-23)27-21-13-17(5-7-20(21)26-3)22(25)24-14-16-4-6-18(24)12-16/h5,7,13,15-16,18-19H,4,6,8-12,14H2,1-3H3/t16-,18-/m0/s1
• InChIKey: ZFAHPLFAIDEAGE-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzoyl)-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzoyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-{3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.61761326
• LogD (pH = 7.4): 0.9982159
• Log P: 2.557658
• Molar Refractivity: 107.0269 cm^3
• Polarizability: 41.47561 Å^3
• Polar Surface Area: 42.01 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: 2.18
• LOG S: -3.78
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3