({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 596575
• 分子式: C25H35FN2O3
• 平均质量: 430.5554032
• 单一同位素质量: 430.26317121
• SMILES: c1(c(c(CN(CC2CCN(CCc3cc(F)ccc3)CC2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C25H35FN2O3/c1-27(18-21-8-9-23(29-2)25(31-4)24(21)30-3)17-20-11-14-28(15-12-20)13-10-19-6-5-7-22(26)16-19/h5-9,16,20H,10-15,17-18H2,1-4H3
• InChIKey: IBXBOGLIGASKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: ({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)methyl(2,3,4-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7790451
• LogD (pH = 7.4): 1.5681945
• Log P: 4.084872
• 摩尔折射率: 123.8434 cm^3
• 极化性: 47.787037 Å^3
• 极化表面积: 34.17 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: 0
• Log P: 4.02
• LOG S: -2.94
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7