2-(benzyloxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 839132
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C(=O)COCc2ccccc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)COCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-20(16-24-14-17-5-2-1-3-6-17)22-11-8-19(9-12-22)25-15-18-7-4-10-21-13-18/h1-7,10,13,19H,8-9,11-12,14-16H2
• InChIKey: QXNCYJCSLFQXTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(benzyloxy)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 3-[({1-[(benzyloxy)acetyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.806337
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3752531
• LogD (pH = 7.4): 1.4345767
• Log P: 1.4354022
• Molar Refractivity: 96.2565 cm^3
• Polarizability: 37.45146 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -2.53
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7