(2R,4S)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 376227
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C18H23N3O3/c1-12-8-13(2)15(16(9-12)21-6-3-5-19-21)11-20-7-4-14(22)10-17(20)18(23)24/h3,5-6,8-9,14,17,22H,4,7,10-11H2,1-2H3,(H,23,24)/t14-,17+/m0/s1
• InChIKey: KLIPVWQPZMPBPK-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.879589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6943385
• LogD (pH = 7.4): -0.69738746
• Log P: -0.69436103
• Molar Refractivity: 92.599 cm^3
• Polarizability: 35.75008 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -4.49
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4