2-{1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 473321
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)C(c2ncccc2)CCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C19H22N2O2/c1-14(2)23-16-10-8-15(9-11-16)19(22)21-13-5-7-18(21)17-6-3-4-12-20-17/h3-4,6,8-12,14,18H,5,7,13H2,1-2H3
• InChIKey: NQQRTGRCLKLGRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[4-(propan-2-yloxy)benzoyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-[1-(4-isopropoxybenzoyl)pyrrolidin-2-yl]pyridine
• Synonyms: 2-[1-(4-isopropoxybenzoyl)-2-pyrrolidinyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0787137
• LogD (pH = 7.4): 3.0927935
• Log P: 3.0929763
• Molar Refractivity: 89.7802 cm^3
• Polarizability: 34.688675 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.35
• LOG S: -2.17
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4