4-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine

• ChemBase ID: 527842
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1c(ccnc1)C
• Canonical SMILES: Cc1ccncc1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H21N3O2/c1-14-6-8-20-11-17(14)18(22)21-9-3-5-16(12-21)23-13-15-4-2-7-19-10-15/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3
• InChIKey: LXIPMWUPIRHOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 4-methyl-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine
• Synonyms: 4-methyl-3-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3857958
• LogD (pH = 7.4): 1.490927
• Log P: 1.4923769
• Molar Refractivity: 88.5245 cm^3
• Polarizability: 33.73132 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: 0.4
• LOG S: -0.51
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4