1-[1-(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]propan-1-one

• ChemBase ID: 859338
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)CC(C(=O)CC)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCC(C1)C(=O)CC
• InChI: InChI=1S/C23H32N2O5/c1-3-21(26)18-5-4-12-25(15-18)23(28)17-6-8-19(9-7-17)30-20-10-13-24(14-11-20)22(27)16-29-2/h6-9,18,20H,3-5,10-16H2,1-2H3
• InChIKey: MVIGIQWZJQXPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]propan-1-one
• IUPAC Traditional name: 1-[1-(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzoyl)piperidin-3-yl]propan-1-one
• Synonyms: 1-[1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinyl]-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.41907
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4523252
• LogD (pH = 7.4): 1.4523253
• Log P: 1.4523253
• Molar Refractivity: 113.9746 cm^3
• Polarizability: 43.848133 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -2.2
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5