(4S)-3,3,4-trimethyl-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-ol

• ChemBase ID: 550412
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(nn(cc1)C)C(=O)N1CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H21N3O2/c1-12(2)9-16(8-6-13(12,3)18)11(17)10-5-7-15(4)14-10/h5,7,18H,6,8-9H2,1-4H3/t13-/m0/s1
• InChIKey: XRWYAQNBPYFYPS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-(1-methylpyrazole-3-carbonyl)piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65525866
• LogD (pH = 7.4): 0.65525997
• Log P: 0.65526
• Molar Refractivity: 80.583 cm^3
• Polarizability: 26.387962 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.69
• LOG S: -1.75
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1