3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol

• ChemBase编号: 475027
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(C2CN(CC(CO)(C)C)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: OCC(CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C20H32FN3O/c1-20(2,16-25)15-22-9-3-4-19(14-22)24-12-10-23(11-13-24)18-7-5-17(21)6-8-18/h5-8,19,25H,3-4,9-16H2,1-2H3
• InChIKey: XPXYBNYGYNZVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2,2-dimethylpropan-1-ol
• 别名: 3-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6009832
• LogD (pH = 7.4): 0.814441
• Log P: 2.8968532
• 摩尔折射率: 101.9004 cm^3
• 极化性: 39.114174 Å^3
• 极化表面积: 29.95 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.47
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5