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

• ChemBase编号: 348410
• 分子式: C25H35FN2O3
• 平均质量: 430.5554032
• 单一同位素质量: 430.26317121
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(CC1CCCN(C1)CCc1ccccc1F)C)OC
• InChI: InChI=1S/C25H35FN2O3/c1-27(18-21-14-24(30-3)25(31-4)15-23(21)29-2)16-19-8-7-12-28(17-19)13-11-20-9-5-6-10-22(20)26/h5-6,9-10,14-15,19H,7-8,11-13,16-18H2,1-4H3
• InChIKey: OKCRNVPJYIMWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(2,4,5-trimethoxyphenyl)methyl]amine
• 别名: ({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl(2,4,5-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6215374
• LogD (pH = 7.4): 2.1101217
• Log P: 4.1264286
• 摩尔折射率: 123.7446 cm^3
• 极化性: 47.785984 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: 4.37
• LOG S: -3.21
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7