1-ethyl-6-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 660129
• 分子式: C20H24N4
• 平均质量: 320.43136
• 单一同位素质量: 320.20009679
• SMILES: n1(c2c(cc1)ccc(c2)CN1CC(c2ncncc2)CCC1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C20H24N4/c1-2-24-11-8-17-6-5-16(12-20(17)24)13-23-10-3-4-18(14-23)19-7-9-21-15-22-19/h5-9,11-12,15,18H,2-4,10,13-14H2,1H3
• InChIKey: TVXKKZKNDMCHIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-6-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}indole
• 别名: 1-ethyl-6-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07334893
• LogD (pH = 7.4): 1.7058724
• Log P: 3.227358
• 摩尔折射率: 98.2305 cm^3
• 极化性: 38.767975 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.71
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4