(2R,4S)-1-(3,5-dimethylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 454507
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C15H19NO4/c1-9-5-10(2)7-11(6-9)14(18)16-4-3-12(17)8-13(16)15(19)20/h5-7,12-13,17H,3-4,8H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: GKZJMPGFHVBREW-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-(3,5-dimethylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-(3,5-dimethylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-(3,5-dimethylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8446946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.35296914
• LogD (pH = 7.4): -1.9352092
• Log P: 1.3060802
• Molar Refractivity: 74.5664 cm^3
• Polarizability: 28.185768 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.76
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 2