3-(pyrrolidine-1-carbonyl)-2-(2,4,6-trimethylphenyl)pyridine

• ChemBase ID: 492465
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: c1(c(c2c(cc(cc2C)C)C)nccc1)C(=O)N1CCCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C19H22N2O/c1-13-11-14(2)17(15(3)12-13)18-16(7-6-8-20-18)19(22)21-9-4-5-10-21/h6-8,11-12H,4-5,9-10H2,1-3H3
• InChIKey: FHJXEITZILOFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-2-(2,4,6-trimethylphenyl)pyridine
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-2-(2,4,6-trimethylphenyl)pyridine
• Synonyms: 2-mesityl-3-(pyrrolidin-1-ylcarbonyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.031503
• LogD (pH = 7.4): 4.032688
• Log P: 4.032703
• Molar Refractivity: 90.2017 cm^3
• Polarizability: 35.18797 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.69
• LOG S: -3.64
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2