2-(4-fluoro-2-methoxyphenyl)-2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid

• ChemBase ID: 751085
• Molecular Formular: C19H27FN2O4
• Molecular Mass: 366.4270832
• Monoisotopic Mass: 366.19548557
• SMILES: c1(C(N2CCC(N3CCC(CC3)O)CC2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCC(CC1)N1CCC(CC1)O)C(=O)O
• InChI: InChI=1S/C19H27FN2O4/c1-26-17-12-13(20)2-3-16(17)18(19(24)25)22-8-4-14(5-9-22)21-10-6-15(23)7-11-21/h2-3,12,14-15,18,23H,4-11H2,1H3,(H,24,25)
• InChIKey: BMACMULSZLYCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-2-methoxyphenyl)-2-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (4-fluoro-2-methoxyphenyl)[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]acetic acid
• Synonyms: (4-fluoro-2-methoxyphenyl)(4-hydroxy-1,4'-bipiperidin-1'-yl)acetic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2
• Log P: 1.37
• LOG S: -5.11
• Polar Surface Area: 73.24 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 1.448452
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8941283
• LogD (pH = 7.4): -1.8569254
• Log P: -1.8191507
• Molar Refractivity: 96.2856 cm^3
• Polarizability: 37.376305 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 5