(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 616052
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(n[nH]c(c1)C)C(=O)N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)c1n[nH]c(c1)C
• InChI: InChI=1S/C20H26FN5O2/c1-14-12-16(23-22-14)20(28)26-7-6-18(19(27)13-26)25-10-8-24(9-11-25)17-5-3-2-4-15(17)21/h2-5,12,18-19,27H,6-11,13H2,1H3,(H,22,23)/t18-,19-/m1/s1
• InChIKey: RSHZAIVQZLFXBK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 10.893185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.37414706
• LogD (pH = 7.4): 1.14474
• Log P: 1.3782871
• 摩尔折射率: 106.7081 cm^3
• 极化性: 39.448975 Å^3
• 极化表面积: 75.7 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: 1.05
• LOG S: -3.92
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 3