(3R,4R)-1-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 555205
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: n1c(noc1C1CC1)N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)c1noc(n1)C1CC1
• InChI: InChI=1S/C20H26FN5O2/c21-15-3-1-2-4-16(15)24-9-11-25(12-10-24)17-7-8-26(13-18(17)27)20-22-19(28-23-20)14-5-6-14/h1-4,14,17-18,27H,5-13H2/t17-,18-/m1/s1
• InChIKey: TYEFQIVQWJYRLY-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87473226
• LogD (pH = 7.4): 2.353213
• Log P: 2.5584157
• 摩尔折射率: 106.2018 cm^3
• 极化性: 39.0106 Å^3
• 极化表面积: 68.87 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: 0.76
• LOG S: -1.67
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4