(1r,4r)-4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}cyclohexan-1-ol

• ChemBase编号: 495354
• 分子式: C17H25FN2O
• 平均质量: 292.3916032
• 单一同位素质量: 292.19509165
• SMILES: N1(c2ccc(cc2)F)CCN(C[C@@H]2CC[C@H](CC2)O)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H25FN2O/c18-15-3-5-16(6-4-15)20-11-9-19(10-12-20)13-14-1-7-17(21)8-2-14/h3-6,14,17,21H,1-2,7-13H2/t14-,17-
• InChIKey: MGFIBHYMWAXWHO-CZIWCDLHSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}cyclohexan-1-ol
• 别名: trans-4-{[4-(4-fluorophenyl)-1-piperazinyl]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.082466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.26663977
• LogD (pH = 7.4): 1.4202893
• Log P: 2.798676
• 摩尔折射率: 84.1676 cm^3
• 极化性: 32.06458 Å^3
• 极化表面积: 26.71 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: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.35
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3