(2S)-2-(2,3-difluorophenyl)-2-[4-(piperidin-1-yl)butanamido]acetic acid

• ChemBase ID: 785503
• Molecular Formular: C17H22F2N2O3
• Molecular Mass: 340.3649864
• Monoisotopic Mass: 340.15984901
• SMILES: c1([C@@H](C(=O)O)NC(=O)CCCN2CCCCC2)c(c(F)ccc1)F
• Canonical SMILES: O=C(N[C@@H](c1cccc(c1F)F)C(=O)O)CCCN1CCCCC1
• InChI: InChI=1S/C17H22F2N2O3/c18-13-7-4-6-12(15(13)19)16(17(23)24)20-14(22)8-5-11-21-9-2-1-3-10-21/h4,6-7,16H,1-3,5,8-11H2,(H,20,22)(H,23,24)/t16-/m0/s1
• InChIKey: XDMZDUYFSLUZGV-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,3-difluorophenyl)-2-[4-(piperidin-1-yl)butanamido]acetic acid
• IUPAC Traditional name: (S)-(2,3-difluorophenyl)[4-(piperidin-1-yl)butanamido]acetic acid
• Synonyms: (2S)-(2,3-difluorophenyl){[4-(1-piperidinyl)butanoyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2168822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.57190937
• LogD (pH = 7.4): -0.5728377
• Log P: -0.5707065
• Molar Refractivity: 85.2633 cm^3
• Polarizability: 32.546673 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• 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: 7