1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 339158
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCN(CC1)Cc1ccccn1)c([nH]2)C
• InChI: InChI=1S/C23H28N4O/c1-16-12-17(2)23-21(13-16)20(18(3)25-23)14-22(28)27-10-8-26(9-11-27)15-19-6-4-5-7-24-19/h4-7,12-13,25H,8-11,14-15H2,1-3H3
• InChIKey: MWIRNYOHEPZQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,5,7-trimethyl-3-{2-oxo-2-[4-(2-pyridinylmethyl)-1-piperazinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.857046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6007447
• LogD (pH = 7.4): 3.0034058
• Log P: 3.011962
• 摩尔折射率: 113.2834 cm^3
• 极化性: 44.447212 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.68
• LOG S: -2.93
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4