(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridine-4-carbonyl)piperidin-3-ol

• ChemBase编号: 414207
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(=O)c2ccncc2)C[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)c1ccncc1
• InChI: InChI=1S/C21H25FN4O2/c22-17-3-1-2-4-18(17)24-11-13-25(14-12-24)19-7-10-26(15-20(19)27)21(28)16-5-8-23-9-6-16/h1-6,8-9,19-20,27H,7,10-15H2/t19-,20-/m1/s1
• InChIKey: BBZXZUPGSQYONC-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.204251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.52316016
• LogD (pH = 7.4): 1.0202796
• Log P: 1.271019
• 摩尔折射率: 106.0861 cm^3
• 极化性: 39.94008 Å^3
• 极化表面积: 59.91 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: 1
• Log P: 0.95
• LOG S: -3.2
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3