1-methyl-6-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 509778
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)c2cc3n(ccc3cc2)C)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)C(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H24N4O3/c1-20-5-4-15-2-3-16(14-17(15)20)18(24)21-6-8-22(9-7-21)19(25)23-10-12-26-13-11-23/h2-5,14H,6-13H2,1H3
• InChIKey: ZHWWMIRVWJQVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 1-methyl-6-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]indole
• 别名: 1-methyl-6-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5629962
• LogD (pH = 7.4): 0.5629964
• Log P: 0.5629964
• 摩尔折射率: 98.7789 cm^3
• 极化性: 38.2833 Å^3
• 极化表面积: 58.02 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: 0
• Log P: -0.03
• LOG S: -3.08
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 1