2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-3-methyl-1H-indole

• ChemBase编号: 663147
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C26H34N4O/c1-20-24-7-3-4-8-25(24)27-26(20)19-28-13-5-6-22(18-28)30-16-14-29(15-17-30)21-9-11-23(31-2)12-10-21/h3-4,7-12,22,27H,5-6,13-19H2,1-2H3
• InChIKey: XXUYBAVTKIGQBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-3-methyl-1H-indole
• IUPAC传统名: 2-({3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-3-methyl-1H-indole
• 别名: 2-({3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-3-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.766663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0921541
• LogD (pH = 7.4): 2.7714045
• Log P: 4.511605
• 摩尔折射率: 128.848 cm^3
• 极化性: 50.630787 Å^3
• 极化表面积: 34.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.28
• 极化表面积: 34.74 Å^2
• 可自由旋转的化学键: 4