[2-(4-methoxyphenyl)ethyl][(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 395544
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: N1(CCC(CN(CCc2ccc(cc2)OC)C/C=C/c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(CC1CCN(CC1)C)C/C=C/c1ccccc1OC
• InChI: InChI=1S/C26H36N2O2/c1-27-18-14-23(15-19-27)21-28(20-16-22-10-12-25(29-2)13-11-22)17-6-8-24-7-4-5-9-26(24)30-3/h4-13,23H,14-21H2,1-3H3/b8-6+
• InChIKey: DHGDKKFSZMWBSR-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (2E)-3-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-propen-1-amine

理论计算性质

JChem

• 摩尔折射率: 127.4824 cm^3
• 极化性: 49.193146 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9982142
• LogD (pH = 7.4): 0.6435659
• Log P: 4.709757

Provided by Chembridge

• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.79