3-{[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 757389
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(cn(c2c1cccc2)C)CN1CCN(CC(OC)OC)CC1
• Canonical SMILES: COC(CN1CCN(CC1)Cc1cn(c2c1cccc2)C)OC
• InChI: InChI=1S/C18H27N3O2/c1-19-12-15(16-6-4-5-7-17(16)19)13-20-8-10-21(11-9-20)14-18(22-2)23-3/h4-7,12,18H,8-11,13-14H2,1-3H3
• InChIKey: OCQAOEQAJPYWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 3-{[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl}-1-methylindole
• 别名: 3-{[4-(2,2-dimethoxyethyl)piperazin-1-yl]methyl}-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): -0.41235456
• LogD (pH = 7.4): 1.3593962
• Log P: 2.3161273
• 摩尔折射率: 93.4586 cm^3
• 极化性: 37.59631 Å^3
• 极化表面积: 29.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.63
• 极化表面积: 29.87 Å^2
• 可自由旋转的化学键: 6