2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase ID: 593889
• Molecular Formular: C22H26ClN3O3
• Molecular Mass: 415.91314
• Monoisotopic Mass: 415.16626939
• SMILES: c1(C(=O)NC(c2ccncc2)CC)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H26ClN3O3/c1-3-20(16-6-10-24-11-7-16)25-22(28)19-14-17(23)4-5-21(19)29-18-8-12-26(13-9-18)15(2)27/h4-7,10-11,14,18,20H,3,8-9,12-13H2,1-2H3,(H,25,28)
• InChIKey: PJCOVRZTHYHOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[1-(pyridin-4-yl)propyl]benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-[1-(pyridin-4-yl)propyl]benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-[1-(4-pyridinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.085333
• LogD (pH = 7.4): 2.1919386
• Log P: 2.1935341
• Molar Refractivity: 112.4219 cm^3
• Polarizability: 43.30842 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.746314
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.81
• LOG S: -4.55
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4