[(3-ethoxy-4-methoxyphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 709916
• 分子式: C25H35FN2O2
• 平均质量: 414.5560032
• 单一同位素质量: 414.26825659
• SMILES: N1(CCc2c(F)cccc2)CCC(CN(Cc2cc(c(cc2)OC)OCC)C)CC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C25H35FN2O2/c1-4-30-25-17-21(9-10-24(25)29-3)19-27(2)18-20-11-14-28(15-12-20)16-13-22-7-5-6-8-23(22)26/h5-10,17,20H,4,11-16,18-19H2,1-3H3
• InChIKey: TZQAEZIJVUOVMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethoxy-4-methoxyphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(3-ethoxy-4-methoxyphenyl)methyl]({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (3-ethoxy-4-methoxybenzyl)({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8552833
• LogD (pH = 7.4): 1.144929
• Log P: 4.599351
• 摩尔折射率: 122.1288 cm^3
• 极化性: 47.11374 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -3.66
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7