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

• ChemBase编号: 332042
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(n(c2c(c1)cccc2)C)CN1CCN(c2cnccc2)CC1
• Canonical SMILES: Cn1c(CN2CCN(CC2)c2cccnc2)cc2c1cccc2
• InChI: InChI=1S/C19H22N4/c1-21-18(13-16-5-2-3-7-19(16)21)15-22-9-11-23(12-10-22)17-6-4-8-20-14-17/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: AGQZNCRQIUXVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-2-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}indole
• 别名: 1-methyl-2-{[4-(3-pyridinyl)-1-piperazinyl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42394158
• LogD (pH = 7.4): 2.2440066
• Log P: 2.677649
• 摩尔折射率: 94.8531 cm^3
• 极化性: 37.202984 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.61
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3