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

• ChemBase编号: 598134
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C26H32N4O2/c1-27-22-10-4-3-8-20(22)18-24(27)26(31)30-13-7-9-21(19-30)28-14-16-29(17-15-28)23-11-5-6-12-25(23)32-2/h3-6,8,10-12,18,21H,7,9,13-17,19H2,1-2H3
• InChIKey: YYGAAHDCQQYORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7826835
• LogD (pH = 7.4): 3.3258085
• Log P: 3.578455
• 摩尔折射率: 129.0326 cm^3
• 极化性: 50.04846 Å^3
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.87
• 极化表面积: 40.95 Å^2
• 可自由旋转的化学键: 3