2-[3-(propan-2-yloxy)phenyl]-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase ID: 564054
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(N1CCCC1)c1cc(c2cc(OC(C)C)ccc2)ncc1
• Canonical SMILES: CC(Oc1cccc(c1)c1nccc(c1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H22N2O2/c1-14(2)23-17-7-5-6-15(12-17)18-13-16(8-9-20-18)19(22)21-10-3-4-11-21/h5-9,12-14H,3-4,10-11H2,1-2H3
• InChIKey: OELPTENTDHWIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yloxy)phenyl]-4-(pyrrolidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-(3-isopropoxyphenyl)-4-(pyrrolidine-1-carbonyl)pyridine
• Synonyms: 2-(3-isopropoxyphenyl)-4-(pyrrolidin-1-ylcarbonyl)pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.16
• LOG S: -3.31

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1075637
• LogD (pH = 7.4): 3.1081433
• Log P: 3.1081507
• Molar Refractivity: 90.7087 cm^3
• Polarizability: 36.069366 Å^3
• Polar Surface Area: 42.43 Å^2