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

• ChemBase ID: 857242
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(=O)Cc2cnccc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O2/c22-18(11-15-5-3-8-19-12-15)21-10-4-7-17(13-21)23-14-16-6-1-2-9-20-16/h1-3,5-6,8-9,12,17H,4,7,10-11,13-14H2
• InChIKey: MZWPOMZZXUPVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9514194
• LogD (pH = 7.4): 1.0393424
• Log P: 1.0405928
• Molar Refractivity: 87.0125 cm^3
• Polarizability: 34.02203 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -0.7
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5