4-(pyrrolidine-1-carbonyl)-2-(2,3,4-trimethoxyphenyl)pyridine

• ChemBase ID: 656180
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(c(c(c(cc1)OC)OC)OC)c1cc(C(=O)N2CCCC2)ccn1
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H22N2O4/c1-23-16-7-6-14(17(24-2)18(16)25-3)15-12-13(8-9-20-15)19(22)21-10-4-5-11-21/h6-9,12H,4-5,10-11H2,1-3H3
• InChIKey: LIVVLATYSPPRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyrrolidine-1-carbonyl)-2-(2,3,4-trimethoxyphenyl)pyridine
• IUPAC Traditional name: 4-(pyrrolidine-1-carbonyl)-2-(2,3,4-trimethoxyphenyl)pyridine
• Synonyms: 4-(pyrrolidin-1-ylcarbonyl)-2-(2,3,4-trimethoxyphenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0192828
• LogD (pH = 7.4): 2.0194235
• Log P: 2.0194252
• Molar Refractivity: 94.4677 cm^3
• Polarizability: 37.4057 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.46
• LOG S: -2.09
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5