(2R,4S)-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 688178
• Molecular Formular: C16H20ClNO4
• Molecular Mass: 325.7873
• Monoisotopic Mass: 325.10808581
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C/C(=C/c1c(ccc(c1)Cl)O)/C
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C16H20ClNO4/c1-10(6-11-7-12(17)2-3-15(11)20)9-18-5-4-13(19)8-14(18)16(21)22/h2-3,6-7,13-14,19-20H,4-5,8-9H2,1H3,(H,21,22)/b10-6+/t13-,14+/m0/s1
• InChIKey: GIDLPCCUUAXIFM-FLEJHELKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[(2E)-3-(5-chloro-2-hydroxyphenyl)-2-methylprop-2-en-1-yl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3330516
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.65183973
• LogD (pH = 7.4): -0.68423647
• Log P: -0.65160316
• Molar Refractivity: 85.5412 cm^3
• Polarizability: 33.00987 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.35
• LOG S: -4.21
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 4