(2S)-2-(2,3-difluorophenyl)-2-[2-(1-ethylpiperidin-4-yl)acetamido]acetic acid

• ChemBase ID: 738264
• Molecular Formular: C17H22F2N2O3
• Molecular Mass: 340.3649864
• Monoisotopic Mass: 340.15984901
• SMILES: c1([C@H](NC(=O)CC2CCN(CC2)CC)C(=O)O)c(c(F)ccc1)F
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N[C@@H](c1cccc(c1F)F)C(=O)O
• InChI: InChI=1S/C17H22F2N2O3/c1-2-21-8-6-11(7-9-21)10-14(22)20-16(17(23)24)12-4-3-5-13(18)15(12)19/h3-5,11,16H,2,6-10H2,1H3,(H,20,22)(H,23,24)/t16-/m0/s1
• InChIKey: AICNLINCOKCYQW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2641802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.80743074
• LogD (pH = 7.4): -0.81335694
• Log P: -0.8062271
• Molar Refractivity: 85.2879 cm^3
• Polarizability: 32.546673 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: 2.01
• LOG S: -3.4
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6