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

• ChemBase编号: 386784
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: N1(C(=O)Cc2cnccc2)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)Cc1cccnc1
• InChI: InChI=1S/C22H27FN4O2/c23-18-5-1-2-6-19(18)25-10-12-26(13-11-25)20-7-9-27(16-21(20)28)22(29)14-17-4-3-8-24-15-17/h1-6,8,15,20-21,28H,7,9-14,16H2/t20-,21-/m1/s1
• InChIKey: YPZUXOMRZGADIG-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-3-hydroxypiperidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(3-pyridinylacetyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204853
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.655835
• LogD (pH = 7.4): 0.9833016
• Log P: 1.2511843
• 摩尔折射率: 110.1375 cm^3
• 极化性: 41.985672 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.94
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4