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

• ChemBase编号: 835332
• 分子式: C22H34FN3O
• 平均质量: 375.5232632
• 单一同位素质量: 375.26859094
• SMILES: N1([C@H]2[C@@H](CN(CC2)CC2CCCCC2)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)CC1CCCCC1
• InChI: InChI=1S/C22H34FN3O/c23-19-8-4-5-9-20(19)25-12-14-26(15-13-25)21-10-11-24(17-22(21)27)16-18-6-2-1-3-7-18/h4-5,8-9,18,21-22,27H,1-3,6-7,10-17H2/t21-,22-/m1/s1
• InChIKey: AIZLMHBTAACSBR-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54307556
• LogD (pH = 7.4): 1.0704615
• Log P: 3.521906
• 摩尔折射率: 109.0463 cm^3
• 极化性: 42.0701 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4