4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)propyl]benzamide

• ChemBase ID: 336966
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCC(Oc2cnccc2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCC(Oc1cccnc1)C
• InChI: InChI=1S/C23H29N3O5/c1-17(30-21-4-3-11-24-15-21)14-25-23(28)18-5-7-19(8-6-18)31-20-9-12-26(13-10-20)22(27)16-29-2/h3-8,11,15,17,20H,9-10,12-14,16H2,1-2H3,(H,25,28)
• InChIKey: XHFYEDKIKGXNMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)propyl]benzamide
• IUPAC Traditional name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[2-(pyridin-3-yloxy)propyl]benzamide
• Synonyms: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[2-(3-pyridinyloxy)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.028371
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.74460006
• LogD (pH = 7.4): 0.8114808
• Log P: 0.81242204
• Molar Refractivity: 115.4861 cm^3
• Polarizability: 44.669907 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: 1.35
• LOG S: -3.73
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 8