1-{6-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 664160
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: N1(c2ncc(C(=O)C)cc2)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C22H27FN4O2/c1-16(28)17-6-7-22(24-14-17)27-9-8-20(21(29)15-27)26-12-10-25(11-13-26)19-5-3-2-4-18(19)23/h2-7,14,20-21,29H,8-13,15H2,1H3/t20-,21-/m1/s1
• InChIKey: ZQWBUQYHGSGTAB-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-(6-{(3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-hydroxy-1-piperidinyl}-3-pyridinyl)ethanone

理论计算性质

JChem

• 摩尔折射率: 112.3592 cm^3
• 极化性: 41.972378 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.201324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96221125
• LogD (pH = 7.4): 2.1594138
• Log P: 2.2331755

Provided by Chembridge

• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.98