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

• ChemBase编号: 513386
• 分子式: C26H30FN3O
• 平均质量: 419.5343032
• 单一同位素质量: 419.23729082
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3c4c(c(cc3)O)cccc4)CCC2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc(c2c1cccc2)O
• InChI: InChI=1S/C26H30FN3O/c27-24-9-3-4-10-25(24)30-16-14-29(15-17-30)21-6-5-13-28(19-21)18-20-11-12-26(31)23-8-2-1-7-22(20)23/h1-4,7-12,21,31H,5-6,13-19H2
• InChIKey: CKHFYQHDCKPAHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)naphthalen-1-ol
• IUPAC传统名: 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)naphthalen-1-ol
• 别名: 4-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-1-naphthol

理论计算性质

JChem

• Acid pKa: 8.623094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5407953
• LogD (pH = 7.4): 2.992076
• Log P: 4.0422525
• 摩尔折射率: 125.0271 cm^3
• 极化性: 48.8624 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: 4.73
• LOG S: -4.19
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4