(2R,4S)-1-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase ID: 435504
• Molecular Formular: C16H27N3O3
• Molecular Mass: 309.40388
• Monoisotopic Mass: 309.20524174
• SMILES: c1(c(n(nc1C)C(C)(C)C)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)nn(c1C)C(C)(C)C
• InChI: InChI=1S/C16H27N3O3/c1-10-13(11(2)19(17-10)16(3,4)5)9-18-7-6-12(20)8-14(18)15(21)22/h12,14,20H,6-9H2,1-5H3,(H,21,22)/t12-,14+/m0/s1
• InChIKey: XSNZQLXWWMTCAV-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4S)-1-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC Traditional name: (2R,4S)-1-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid
• Synonyms: (2R*,4S*)-1-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypiperidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3486269
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9880406
• LogD (pH = 7.4): -2.0060656
• Log P: -1.988185
• Molar Refractivity: 96.6051 cm^3
• Polarizability: 32.786648 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: -0.26
• LOG S: -3.31
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4