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

• ChemBase编号: 497740
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C23H28N4O/c1-15-7-8-16(2)22-21(15)19(18(4)25-22)14-20(28)26-10-12-27(13-11-26)23-17(3)6-5-9-24-23/h5-9,25H,10-14H2,1-4H3
• InChIKey: DTDVVDMXQSIRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 2,4,7-trimethyl-3-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-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): 3.0458653
• LogD (pH = 7.4): 4.089948
• Log P: 4.205016
• 摩尔折射率: 115.0462 cm^3
• 极化性: 43.97312 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: 3.49
• LOG S: -4.92
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3