1-(4-{4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase ID: 641853
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C22H30N2O4/c1-15(25)23-10-8-19(9-11-23)28-20-7-6-17(13-21(20)27-2)22(26)24-14-16-4-3-5-18(24)12-16/h6-7,13,16,18-19H,3-5,8-12,14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: WWHWQNFOSWYBLM-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethanone
• Synonyms: (1R*,5S*)-6-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-6-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4557377
• LogD (pH = 7.4): 1.455738
• Log P: 1.455738
• Molar Refractivity: 106.7317 cm^3
• Polarizability: 41.176586 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.67
• LOG S: -2.67
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3