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

• ChemBase ID: 385546
• Molecular Formular: C22H27N3O4
• Molecular Mass: 397.46748
• Monoisotopic Mass: 397.20015636
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCCc2cnccc2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C22H27N3O4/c1-28-16-21(26)25-13-9-20(10-14-25)29-19-6-4-18(5-7-19)22(27)24-12-8-17-3-2-11-23-15-17/h2-7,11,15,20H,8-10,12-14,16H2,1H3,(H,24,27)
• InChIKey: PCIMEQFPJFINCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059754
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.67404014
• LogD (pH = 7.4): 0.7636262
• Log P: 0.76493174
• Molar Refractivity: 109.8827 cm^3
• Polarizability: 42.132294 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.64
• LOG S: -3.79
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7