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

• ChemBase编号: 506793
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(cn(nc1)C)CN1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cnn(c1)C
• InChI: InChI=1S/C20H28FN5O/c1-23-13-16(12-22-23)14-24-7-6-19(20(27)15-24)26-10-8-25(9-11-26)18-5-3-2-4-17(18)21/h2-5,12-13,19-20,27H,6-11,14-15H2,1H3/t19-,20-/m1/s1
• InChIKey: GTGKMFLJOZTWQH-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5179645
• LogD (pH = 7.4): 0.68052816
• Log P: 1.5599558
• 摩尔折射率: 116.8173 cm^3
• 极化性: 39.921795 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.39
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 4