(2R,4S)-1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 345927
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)12-6-4-11(5-7-12)15(20)18-9-8-13(19)10-14(18)16(21)22/h4-7,13-14,19H,8-10H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: CKSKMWAWHHFXNU-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4441535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22101358
• LogD (pH = 7.4): -1.5670346
• Log P: 1.8242937
• Molar Refractivity: 83.1499 cm^3
• Polarizability: 31.924274 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.67
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3