6-[4-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 580084
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C21H21N5O2/c1-24-18-5-4-17(28-2)11-16(18)12-19(24)21(27)26-9-7-25(8-10-26)20-6-3-15(13-22)14-23-20/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: MBIWKUHCTXHACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(5-methoxy-1-methyl-1H-indole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(5-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 6-{4-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1-piperazinyl}nicotinonitrile

理论计算性质

JChem

• 摩尔折射率: 107.6805 cm^3
• 极化性: 40.950066 Å^3
• 极化表面积: 74.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3266876
• LogD (pH = 7.4): 2.3271217
• Log P: 2.3271272

Provided by Chembridge

• 极化表面积: 74.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.88