(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 382414
• 分子式: C26H32FN5O
• 平均质量: 449.5635832
• 单一同位素质量: 449.25908889
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(Cn3nccc3)cc2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C26H32FN5O/c27-23-4-1-2-5-24(23)30-14-16-31(17-15-30)25-10-13-29(20-26(25)33)18-21-6-8-22(9-7-21)19-32-12-3-11-28-32/h1-9,11-12,25-26,33H,10,13-20H2/t25-,26-/m1/s1
• InChIKey: QAHJXCJKXBKVSF-CLJLJLNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[4-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32245904
• LogD (pH = 7.4): 1.9514976
• Log P: 3.2844288
• 摩尔折射率: 141.4299 cm^3
• 极化性: 49.502407 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.53
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6