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

• ChemBase编号: 683589
• 分子式: C26H35N3O
• 平均质量: 405.5756
• 单一同位素质量: 405.27801276
• SMILES: c1([nH]c2c(c1C)cccc2)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1[nH]c2c(c1C)cccc2)CC1CCN(CC1)C
• InChI: InChI=1S/C26H35N3O/c1-20-24-6-4-5-7-25(24)27-26(20)19-29(18-22-12-15-28(2)16-13-22)17-14-21-8-10-23(30-3)11-9-21/h4-11,22,27H,12-19H2,1-3H3
• InChIKey: QZKILMXQIYHSCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.766678
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9758217
• LogD (pH = 7.4): 0.23922978
• Log P: 4.789697
• 摩尔折射率: 126.7058 cm^3
• 极化性: 50.17899 Å^3
• 极化表面积: 31.5 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: 3
• 质子供体: 1
• Log P: 4.94
• LOG S: -3.51
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 7