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

• ChemBase ID: 738748
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(C(=O)Cc2c(c(OC)ccc2)OC)C(c2ncccc2)CCCC1
• Canonical SMILES: COc1c(cccc1OC)CC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-11-7-8-15(20(18)25-2)14-19(23)22-13-6-4-10-17(22)16-9-3-5-12-21-16/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3
• InChIKey: DTQQLFOFVJLZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-1-[2-(pyridin-2-yl)piperidin-1-yl]ethanone
• Synonyms: 2-{1-[(2,3-dimethoxyphenyl)acetyl]-2-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5723827
• LogD (pH = 7.4): 2.5864732
• Log P: 2.586656
• Molar Refractivity: 95.7284 cm^3
• Polarizability: 37.424377 Å^3
• Polar Surface Area: 51.66 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: 2.27
• LOG S: -2.32
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 5