3,5-dimethyl-2-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 658638
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O3/c1-14-3-4-17-16(13-14)15(2)18(21-17)19(25)22-5-7-23(8-6-22)20(26)24-9-11-27-12-10-24/h3-4,13,21H,5-12H2,1-2H3
• InChIKey: ZXRJYYRIJJIHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5-dimethyl-2-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-indole
• 别名: 3,5-dimethyl-2-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 13.745203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.286164
• LogD (pH = 7.4): 1.286164
• Log P: 1.2861642
• 摩尔折射率: 103.8421 cm^3
• 极化性: 40.053253 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.32
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 1