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

• ChemBase编号: 700884
• 分子式: C25H35ClN2O3
• 平均质量: 447.01
• 单一同位素质量: 446.23362067
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(CC1CCN(CC1)CCc1ccc(cc1)Cl)C)OC
• InChI: InChI=1S/C25H35ClN2O3/c1-27(18-21-15-24(30-3)25(31-4)16-23(21)29-2)17-20-10-13-28(14-11-20)12-9-19-5-7-22(26)8-6-19/h5-8,15-16,20H,9-14,17-18H2,1-4H3
• InChIKey: JTXBGJQFSRIQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,4,5-trimethoxyphenyl)methyl]amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-4-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): -1.5097392
• LogD (pH = 7.4): 1.6444031
• Log P: 4.5462146
• 摩尔折射率: 128.4318 cm^3
• 极化性: 49.993977 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: 4.94
• LOG S: -3.67
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7