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

• ChemBase编号: 364474
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (1S,2S)-2-{4-[(3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC传统名: (1S,2S)-2-{4-[(3-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• 别名: (1S*,2S*)-2-{4-[(3-methyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.4347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1426861
• LogD (pH = 7.4): -0.4541809
• Log P: 0.92168325
• 摩尔折射率: 81.3054 cm^3
• 极化性: 31.365162 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -0.85
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 3