3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[3-(pyridin-3-yloxy)propyl]benzamide

• ChemBase ID: 534530
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCCCOc3cnccc3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCCCOc1cccnc1
• InChI: InChI=1S/C23H29N3O5/c1-17(27)26-12-8-19(9-13-26)31-22-15-18(6-7-21(22)29-2)23(28)25-11-4-14-30-20-5-3-10-24-16-20/h3,5-7,10,15-16,19H,4,8-9,11-14H2,1-2H3,(H,25,28)
• InChIKey: CXYHCCLOHGZPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[3-(pyridin-3-yloxy)propyl]benzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[3-(pyridin-3-yloxy)propyl]benzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxy-N-[3-(3-pyridinyloxy)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709329
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.40239882
• LogD (pH = 7.4): 0.4712846
• Log P: 0.47225702
• Molar Refractivity: 115.9425 cm^3
• Polarizability: 44.655907 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -3.77
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 8