2-(2-chloro-6-fluorophenyl)-2-[4-(morpholin-4-yl)piperidin-1-yl]acetic acid

• ChemBase ID: 683220
• Molecular Formular: C17H22ClFN2O3
• Molecular Mass: 356.8195832
• Monoisotopic Mass: 356.13029847
• SMILES: c1(C(N2CCC(N3CCOCC3)CC2)C(=O)O)c(F)cccc1Cl
• Canonical SMILES: OC(=O)C(c1c(F)cccc1Cl)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C17H22ClFN2O3/c18-13-2-1-3-14(19)15(13)16(17(22)23)21-6-4-12(5-7-21)20-8-10-24-11-9-20/h1-3,12,16H,4-11H2,(H,22,23)
• InChIKey: URNNOQLUCLYOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-2-[4-(morpholin-4-yl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: (2-chloro-6-fluorophenyl)[4-(morpholin-4-yl)piperidin-1-yl]acetic acid
• Synonyms: (2-chloro-6-fluorophenyl)(4-morpholin-4-ylpiperidin-1-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3729436
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9834107
• LogD (pH = 7.4): -0.6131261
• Log P: -0.59969765
• Molar Refractivity: 89.9774 cm^3
• Polarizability: 34.999363 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -5.37
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4