2-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)acetic acid

• ChemBase ID: 623654
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C(c2cc(c3ncc(CC(=O)O)cc3)ccc2)C)CCCC1
• Canonical SMILES: OC(=O)Cc1ccc(nc1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C19H22N2O2/c1-14(21-9-2-3-10-21)16-5-4-6-17(12-16)18-8-7-15(13-20-18)11-19(22)23/h4-8,12-14H,2-3,9-11H2,1H3,(H,22,23)
• InChIKey: OUIONTSIAIGJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)acetic acid
• IUPAC Traditional name: (6-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridin-3-yl)acetic acid
• Synonyms: {6-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridin-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5041704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43826175
• LogD (pH = 7.4): 0.45713365
• Log P: 0.45808372
• Molar Refractivity: 90.4754 cm^3
• Polarizability: 36.439163 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -5.45
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5