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

• ChemBase编号: 696228
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cnccc2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C21H27FN4O/c22-18-5-1-2-6-19(18)25-10-12-26(13-11-25)20-7-9-24(16-21(20)27)15-17-4-3-8-23-14-17/h1-6,8,14,20-21,27H,7,9-13,15-16H2/t20-,21-/m1/s1
• InChIKey: USDSWNUVRJRUQM-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2232275
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2772276
• LogD (pH = 7.4): 0.9586757
• Log P: 1.9144233
• 摩尔折射率: 105.757 cm^3
• 极化性: 40.44314 Å^3
• 极化表面积: 42.84 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: 1.73
• LOG S: -2.12
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4