1-(3-{5-[(dimethylamino)methyl]pyridin-2-yl}phenyl)ethan-1-one

• ChemBase ID: 532265
• Molecular Formular: C16H18N2O
• Molecular Mass: 254.32692
• Monoisotopic Mass: 254.14191321
• SMILES: n1c(c2cc(C(=O)C)ccc2)ccc(c1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(nc1)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C16H18N2O/c1-12(19)14-5-4-6-15(9-14)16-8-7-13(10-17-16)11-18(2)3/h4-10H,11H2,1-3H3
• InChIKey: FJFUNMFMIJGUQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5-[(dimethylamino)methyl]pyridin-2-yl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{5-[(dimethylamino)methyl]pyridin-2-yl}phenyl)ethanone
• Synonyms: 1-(3-{5-[(dimethylamino)methyl]pyridin-2-yl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.97832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22954983
• LogD (pH = 7.4): 1.8935233
• Log P: 2.2876933
• Molar Refractivity: 77.6108 cm^3
• Polarizability: 31.239183 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.84
• LOG S: -1.62
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4