2-(3-{2-[4-(trifluoromethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid

• ChemBase ID: 401266
• Molecular Formular: C18H17F3N2O2
• Molecular Mass: 350.3349896
• Monoisotopic Mass: 350.12421245
• SMILES: C(c1ccc(c2cc(C3CN(CC(=O)O)CC3)ccn2)cc1)(F)(F)F
• Canonical SMILES: OC(=O)CN1CCC(C1)c1ccnc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2/c19-18(20,21)15-3-1-12(2-4-15)16-9-13(5-7-22-16)14-6-8-23(10-14)11-17(24)25/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)
• InChIKey: QMTBDHILHVDXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-[4-(trifluoromethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: (3-{2-[4-(trifluoromethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid
• Synonyms: (3-{2-[4-(trifluoromethyl)phenyl]pyridin-4-yl}pyrrolidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4707086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5063261
• LogD (pH = 7.4): 0.53438485
• Log P: 0.5341482
• Molar Refractivity: 86.7613 cm^3
• Polarizability: 33.644135 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: 1.22
• LOG S: -4.86
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 4