1-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one

• ChemBase ID: 495400
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)c2cc(c(OC3CCN(C(=O)C)CC3)cc2)OC)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H28N2O4/c1-14(24)22-9-7-18(8-10-22)27-19-6-4-16(12-20(19)26-2)21(25)23-13-15-3-5-17(23)11-15/h4,6,12,15,17-18H,3,5,7-11,13H2,1-2H3/t15-,17-/m0/s1
• InChIKey: AEMDIBONLGXSCK-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]-2-methoxyphenoxy}piperidin-1-yl)ethanone
• Synonyms: (1S*,4S*)-2-{4-[(1-acetyl-4-piperidinyl)oxy]-3-methoxybenzoyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0111691
• LogD (pH = 7.4): 1.0111693
• Log P: 1.0111693
• Molar Refractivity: 102.1307 cm^3
• Polarizability: 39.34007 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: 0.11
• LOG S: -3.32
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3