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

• ChemBase ID: 597010
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: N1(C(=O)CNC)CC(OCc2ncccc2)CCC1
• Canonical SMILES: CNCC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C14H21N3O2/c1-15-9-14(18)17-8-4-6-13(10-17)19-11-12-5-2-3-7-16-12/h2-3,5,7,13,15H,4,6,8-11H2,1H3
• InChIKey: CFXMNOGJHZLCEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(methylamino)-1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: N-methyl-2-oxo-2-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0516396
• LogD (pH = 7.4): -1.492109
• Log P: -0.06762404
• Molar Refractivity: 72.5818 cm^3
• Polarizability: 28.699846 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -1.04
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5