(2S)-2-(2,3-difluorophenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid

• ChemBase ID: 486610
• Molecular Formular: C18H24F2N2O3
• Molecular Mass: 354.3915664
• Monoisotopic Mass: 354.17549908
• SMILES: c1([C@H](NC(=O)CC2CCN(CC2)C(C)C)C(=O)O)c(c(F)ccc1)F
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)N[C@@H](c1cccc(c1F)F)C(=O)O)C
• InChI: InChI=1S/C18H24F2N2O3/c1-11(2)22-8-6-12(7-9-22)10-15(23)21-17(18(24)25)13-4-3-5-14(19)16(13)20/h3-5,11-12,17H,6-10H2,1-2H3,(H,21,23)(H,24,25)/t17-/m0/s1
• InChIKey: MQQRCONOEKHNEH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,3-difluorophenyl)-2-{2-[1-(propan-2-yl)piperidin-4-yl]acetamido}acetic acid
• IUPAC Traditional name: (S)-(2,3-difluorophenyl)[2-(1-isopropylpiperidin-4-yl)acetamido]acetic acid
• Synonyms: (2S)-(2,3-difluorophenyl){[(1-isopropyl-4-piperidinyl)acetyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2641804
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3909883
• LogD (pH = 7.4): -0.39314914
• Log P: -0.38967898
• Molar Refractivity: 89.7067 cm^3
• Polarizability: 34.370308 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.35
• LOG S: -3.79
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6