(3R,4R)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 322057
• 分子式: C22H32FN5O
• 平均质量: 401.5207832
• 单一同位素质量: 401.25908889
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: CCc1nc(c([nH]1)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F)C
• InChI: InChI=1S/C22H32FN5O/c1-3-22-24-16(2)18(25-22)14-26-9-8-20(21(29)15-26)28-12-10-27(11-13-28)19-7-5-4-6-17(19)23/h4-7,20-21,29H,3,8-15H2,1-2H3,(H,24,25)/t20-,21-/m1/s1
• InChIKey: ONJULAIJJVILDN-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.025843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8795311
• LogD (pH = 7.4): 0.93643683
• Log P: 1.8885976
• 摩尔折射率: 114.4053 cm^3
• 极化性: 43.533566 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.41
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 4