(4S)-3,3,4-trimethyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-ol

• ChemBase ID: 853705
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)C)(C)C)cn(nc1)C(C)C
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H25N3O2/c1-11(2)18-9-12(8-16-18)13(19)17-7-6-15(5,20)14(3,4)10-17/h8-9,11,20H,6-7,10H2,1-5H3/t15-/m0/s1
• InChIKey: BFJJCTIGPVCFAD-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperidin-4-ol
• IUPAC Traditional name: (4S)-1-(1-isopropylpyrazole-4-carbonyl)-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3,3,4-trimethyl-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.93
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 0.81

JChem

• Molar Refractivity: 90.1224 cm^3
• Polarizability: 30.054768 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.5038805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0427806
• LogD (pH = 7.4): 1.0427924
• Log P: 1.0427927