5-[3-(methoxymethyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyridine

• ChemBase ID: 497229
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(=O)c2cnc(cc2)c2ccncc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)c1ccncc1
• InChI: InChI=1S/C18H21N3O2/c1-23-13-14-3-2-10-21(12-14)18(22)16-4-5-17(20-11-16)15-6-8-19-9-7-15/h4-9,11,14H,2-3,10,12-13H2,1H3
• InChIKey: WGSOEWCWGOVFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyridine
• IUPAC Traditional name: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyridine
• Synonyms: 5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}-2,4'-bipyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3159842
• LogD (pH = 7.4): 1.3321024
• Log P: 1.3323127
• Molar Refractivity: 88.5749 cm^3
• Polarizability: 35.172943 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.1
• LOG S: -2.87
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4