2-methoxy-1-{4-[4-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase ID: 685712
• Molecular Formular: C23H34N2O5
• Molecular Mass: 418.52646
• Monoisotopic Mass: 418.2467722
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C23H34N2O5/c1-3-15-29-21-5-4-12-25(16-21)23(27)18-6-8-19(9-7-18)30-20-10-13-24(14-11-20)22(26)17-28-2/h6-9,20-21H,3-5,10-17H2,1-2H3
• InChIKey: AAVFJEWXUPQYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[4-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[4-(3-propoxypiperidine-1-carbonyl)phenoxy]piperidin-1-yl}ethanone
• Synonyms: 1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-3-propoxypiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.83546
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4910651
• LogD (pH = 7.4): 1.4910653
• Log P: 1.4910653
• Molar Refractivity: 115.096 cm^3
• Polarizability: 44.462112 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -2.91
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 5