(1S,2S)-2-{4-[(3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase ID: 364474
• Molecular Formular: C15H26N4O
• Molecular Mass: 278.39314
• Monoisotopic Mass: 278.21066147
• SMILES: c1(c(n[nH]c1)C)CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1c[nH]nc1C
• InChI: InChI=1S/C15H26N4O/c1-12-13(10-16-17-12)11-18-6-8-19(9-7-18)14-4-2-3-5-15(14)20/h10,14-15,20H,2-9,11H2,1H3,(H,16,17)/t14-,15-/m0/s1
• InChIKey: HTVDGLPEPIKGIT-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{4-[(3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{4-[(3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{4-[(3-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4347
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1426861
• LogD (pH = 7.4): -0.4541809
• Log P: 0.92168325
• Molar Refractivity: 81.3054 cm^3
• Polarizability: 31.365162 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.43
• LOG S: -0.85
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 3