5-methoxy-1-methyl-2-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 864755
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-21-17-4-3-16(27-2)13-15(17)14-18(21)19(25)22-5-7-23(8-6-22)20(26)24-9-11-28-12-10-24/h3-4,13-14H,5-12H2,1-2H3
• InChIKey: DYPSGYRHUMMHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-2-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-1-methyl-2-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]indole
• 别名: 5-methoxy-1-methyl-2-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3253261
• LogD (pH = 7.4): 0.32532623
• Log P: 0.32532623
• 摩尔折射率: 105.1196 cm^3
• 极化性: 40.817375 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.92
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 2