1-[4-(pyridin-3-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 522841
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H26N4O/c1-15-6-7-16(2)22-21(15)19(17(3)24-22)13-20(27)26-11-9-25(10-12-26)18-5-4-8-23-14-18/h4-8,14,24H,9-13H2,1-3H3
• InChIKey: RPQYDBVYWIMHCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-3-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyridin-3-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-{2-oxo-2-[4-(3-pyridinyl)-1-piperazinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8093612
• LogD (pH = 7.4): 3.09142
• Log P: 3.097137
• 摩尔折射率: 109.6915 cm^3
• 极化性: 42.206375 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.88
• LOG S: -4.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3