2-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-6-methoxyphenol

• ChemBase编号: 779864
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3c(c(OC)ccc3)O)CCC2)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCC(C1)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C23H30FN3O2/c1-29-22-10-4-6-18(23(22)28)16-25-11-5-7-19(17-25)26-12-14-27(15-13-26)21-9-3-2-8-20(21)24/h2-4,6,8-10,19,28H,5,7,11-17H2,1H3
• InChIKey: SDHOCEMTQPDYFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.700113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45439652
• LogD (pH = 7.4): 1.9521443
• Log P: 3.0463383
• 摩尔折射率: 115.0401 cm^3
• 极化性: 43.845135 Å^3
• 极化表面积: 39.18 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.15
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4