5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-methoxyphenol

• ChemBase编号: 698664
• 分子式: C23H30FN3O2
• 平均质量: 399.5016032
• 单一同位素质量: 399.23220544
• SMILES: N1(C2CN(Cc3cc(c(cc3)OC)O)CCC2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3O2/c1-29-23-9-4-18(15-22(23)28)16-25-10-2-3-21(17-25)27-13-11-26(12-14-27)20-7-5-19(24)6-8-20/h4-9,15,21,28H,2-3,10-14,16-17H2,1H3
• InChIKey: DRDJEXNHHCQXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-methoxyphenol
• IUPAC传统名: 5-({3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2-methoxyphenol
• 别名: 5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.881841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7744072
• LogD (pH = 7.4): 2.563227
• Log P: 3.6053455
• 摩尔折射率: 115.0401 cm^3
• 极化性: 43.8436 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: 3.41
• LOG S: -3.3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4