N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase ID: 751304
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C(C1N(C)CCCC1)C(=O)NCCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(CCNC(=O)CC2CCCCN2C)cccc1OC
• InChI: InChI=1S/C18H28N2O3/c1-20-12-5-4-8-15(20)13-17(21)19-11-10-14-7-6-9-16(22-2)18(14)23-3/h6-7,9,15H,4-5,8,10-13H2,1-3H3,(H,19,21)
• InChIKey: DHVFFOZUGZALFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC Traditional name: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide
• Synonyms: N-[2-(2,3-dimethoxyphenyl)ethyl]-2-(1-methylpiperidin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.718132
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4435842
• LogD (pH = 7.4): -0.12449874
• Log P: 1.929824
• Molar Refractivity: 91.5972 cm^3
• Polarizability: 35.783978 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.12
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7