[2-(4-methoxyphenyl)ethyl][(1-methyl-1H-indol-3-yl)methyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 433382
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: c1(cn(c2c1cccc2)C)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cn(c2c1cccc2)C)CC1CCN(CC1)C
• InChI: InChI=1S/C26H35N3O/c1-27-15-12-22(13-16-27)18-29(17-14-21-8-10-24(30-3)11-9-21)20-23-19-28(2)26-7-5-4-6-25(23)26/h4-11,19,22H,12-18,20H2,1-3H3
• InChIKey: TXACKCUSYVFLPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methyl-1H-indol-3-yl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylindol-3-yl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-1H-indol-3-yl)methyl]-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2022762
• LogD (pH = 7.4): -0.31596673
• Log P: 4.579951
• 摩尔折射率: 126.6838 cm^3
• 极化性: 50.1753 Å^3
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.7
• 极化表面积: 20.64 Å^2
• 可自由旋转的化学键: 7