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

• ChemBase编号: 488293
• 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(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C26H34N4O/c1-20-22-9-3-4-10-23(22)27-24(20)19-28-13-7-8-21(18-28)29-14-16-30(17-15-29)25-11-5-6-12-26(25)31-2/h3-6,9-12,21,27H,7-8,13-19H2,1-2H3
• InChIKey: PSWSZLNEMPJBJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-3-methyl-1H-indole
• IUPAC传统名: 2-({3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}methyl)-3-methyl-1H-indole
• 别名: 2-({3-[4-(2-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): 1.1669129
• LogD (pH = 7.4): 2.8147643
• Log P: 4.511605
• 摩尔折射率: 128.848 cm^3
• 极化性: 50.633034 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: -4.34
• 极化表面积: 34.74 Å^2
• 可自由旋转的化学键: 4