2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}-4-methoxyphenol

• ChemBase编号: 793867
• 分子式: C24H33FN2O3
• 平均质量: 416.5288232
• 单一同位素质量: 416.24752115
• SMILES: c1(CN(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c(ccc(c1)OC)O
• Canonical SMILES: COCCN(Cc1cc(OC)ccc1O)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H33FN2O3/c1-29-14-13-27(18-21-15-22(30-2)7-8-24(21)28)16-19-9-11-26(12-10-19)17-20-5-3-4-6-23(20)25/h3-8,15,19,28H,9-14,16-18H2,1-2H3
• InChIKey: ZNKMPALUMUDSRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}-4-methoxyphenol
• IUPAC传统名: 2-{[({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(2-methoxyethyl)amino]methyl}-4-methoxyphenol
• 别名: 2-{[{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.826703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.338164
• LogD (pH = 7.4): 0.68623817
• Log P: 2.6530764
• 摩尔折射率: 119.1864 cm^3
• 极化性: 45.96008 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.07
• LOG S: -2.03
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8