2-(2,5-difluorophenyl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid

• ChemBase ID: 472306
• Molecular Formular: C17H22F2N2O3
• Molecular Mass: 340.3649864
• Monoisotopic Mass: 340.15984901
• SMILES: c1(C(NC(=O)C2CCN(CC2)C(C)C)C(=O)O)c(ccc(c1)F)F
• Canonical SMILES: CC(N1CCC(CC1)C(=O)NC(c1cc(F)ccc1F)C(=O)O)C
• InChI: InChI=1S/C17H22F2N2O3/c1-10(2)21-7-5-11(6-8-21)16(22)20-15(17(23)24)13-9-12(18)3-4-14(13)19/h3-4,9-11,15H,5-8H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: RFWNOONHZCODTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-difluorophenyl)-2-{[1-(propan-2-yl)piperidin-4-yl]formamido}acetic acid
• IUPAC Traditional name: (2,5-difluorophenyl)[(1-isopropylpiperidin-4-yl)formamido]acetic acid
• Synonyms: (2,5-difluorophenyl){[(1-isopropyl-4-piperidinyl)carbonyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2123685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57941204
• LogD (pH = 7.4): -0.58067
• Log P: -0.578231
• Molar Refractivity: 85.1316 cm^3
• Polarizability: 32.549114 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -3.6
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5