2-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 480092
• 分子式: C25H36FN3O2
• 平均质量: 429.5706432
• 单一同位素质量: 429.27915563
• SMILES: c1(c(c(OC)ccc1)O)CN(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: COc1cccc(c1O)CN(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C25H36FN3O2/c1-27(2)14-15-29(19-22-10-6-12-24(31-3)25(22)30)17-20-8-7-13-28(16-20)18-21-9-4-5-11-23(21)26/h4-6,9-12,20,30H,7-8,13-19H2,1-3H3
• InChIKey: QCKBVHRBPYWQCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)amino}methyl)-6-methoxyphenol
• 别名: 2-[([2-(dimethylamino)ethyl]{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}amino)methyl]-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.532482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0407696
• LogD (pH = 7.4): 1.0608482
• Log P: 2.7350311
• 摩尔折射率: 126.0632 cm^3
• 极化性: 48.640736 Å^3
• 极化表面积: 39.18 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: 4.17
• LOG S: -1.5
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8