2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase ID: 655100
• Molecular Formular: C19H21FN2O4
• Molecular Mass: 360.3794432
• Monoisotopic Mass: 360.14853538
• SMILES: N1(C(C(=O)O)c2cnc(cc2)OC)CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cn1)C(N1CCC(CC1)Oc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c1-25-17-7-2-13(12-21-17)18(19(23)24)22-10-8-16(9-11-22)26-15-5-3-14(20)4-6-15/h2-7,12,16,18H,8-11H2,1H3,(H,23,24)
• InChIKey: COZPIURDLWXQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC Traditional name: [4-(4-fluorophenoxy)piperidin-1-yl](6-methoxypyridin-3-yl)acetic acid
• Synonyms: [4-(4-fluorophenoxy)piperidin-1-yl](6-methoxypyridin-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.22655118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.10944312
• LogD (pH = 7.4): -0.15920715
• Log P: -0.10901267
• Molar Refractivity: 93.251 cm^3
• Polarizability: 36.129734 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.03
• LOG S: -6.49
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 6