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

• ChemBase编号: 455004
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: C(=O)(N1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O)c1c(nccc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)C(=O)c1cccnc1C
• InChI: InChI=1S/C22H27FN4O2/c1-16-17(5-4-9-24-16)22(29)27-10-8-20(21(28)15-27)26-13-11-25(12-14-26)19-7-3-2-6-18(19)23/h2-7,9,20-21,28H,8,10-15H2,1H3/t20-,21-/m1/s1
• InChIKey: JGRMEPNLBUZNQM-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4277076
• LogD (pH = 7.4): 1.151985
• Log P: 1.4023892
• 摩尔折射率: 110.6776 cm^3
• 极化性: 41.70253 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: 1.45
• LOG S: -3.73
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 3