[(2,5-dimethoxyphenyl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase编号: 727969
• 分子式: C24H33FN2O2
• 平均质量: 400.5294232
• 单一同位素质量: 400.25260653
• SMILES: c1(CN(CC2CCN(CCc3cc(F)ccc3)CC2)C)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN(CC1CCN(CC1)CCc1cccc(c1)F)C)OC
• InChI: InChI=1S/C24H33FN2O2/c1-26(18-21-16-23(28-2)7-8-24(21)29-3)17-20-10-13-27(14-11-20)12-9-19-5-4-6-22(25)15-19/h4-8,15-16,20H,9-14,17-18H2,1-3H3
• InChIKey: BPONTIGBGLCLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,5-dimethoxyphenyl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC传统名: [(2,5-dimethoxyphenyl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• 别名: (2,5-dimethoxybenzyl)({1-[2-(3-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): -1.6639454
• LogD (pH = 7.4): 1.6679971
• Log P: 4.242543
• 摩尔折射率: 117.3802 cm^3
• 极化性: 45.267216 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.13
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7